ADMET 物性予測・メディシナルケミストリーソフトウエア
ADMET Predictor® は、化合物構造から ADMET 物性を高速・高精度に予測します。第三者による数多くの論文で最も精度が高いとの評価を得ています。また、ユーザーデータに基づく独自の予測モデルを構築するモジュールも準備されており、in silico 初心者からエキスパートまで幅広くご利用いただけます。
新バージョン ADMET Predictor® 11 がリリースされました（Windows 版: 2023年7月18日、Linux 版: 7月20日）。
ADMET Predictor 製品資料Selected References
ADMET Predictor® が用いられている代表的な文献を以下にリストしています。
2017
Discovery of N-(pyridin-4-yl)-1,5-naphthyridin-2-amines as potential tau pathology PET tracers for Alzheimer's Disease.
J Med Chem. 2017 Feb 23;60(4):1272-1291.
Identification of novel TACE inhibitors compatible with topical application.
Bioorganic & Medicinal Chemistry Letters. Volume 27, Issue 8, 15 April 2017, Pages 1848-1853
Identification, characterization and in silico ADMET prediction of Roflumilast degradation products.
Journal of Pharmaceutical and Biomedical Analysis. Volume 138, 10 May 2017, Pages 126-133
Synthesis, antioxidant, antifungal, molecular docking and ADMET studies of some thiazolyl hydrazones.
Bioorganic & Medicinal Chemistry Letters. Volume 27, Issue 16, 15 August 2017, Pages 3891-3896
In silico prediction of skin metabolism and its implication in toxicity assessment.
Computational Toxicology. Volume 3, August 2017, Pages 44-57
Identification of impurities in macrolides by liquid chromatography–mass spectrometric detection and prediction of retention times of impurities by constructing quantitative structure–retention relationship (QSRR).
Journal of Pharmaceutical and Biomedical Analysis. Volume 145, 25 October 2017, Pages 262-272
Synthesis and pharmacodynamics of ibuprofen-1-acetoxyethyl ester.
Chemical Research in Chinese Universities. August 2017, Volume 33, Issue 4, pp 569–573
An Intuitive Approach for Predicting Potential Human Health Risk with the Tox21 10k Library.
Environ. Sci. Technol., 2017, 51 (18), pp 10786–10796
The Use of In Vitro and In Silico Technologies for Predicting Human Pharmacology and Toxicology of Carfentanil.
ProQuest Dissertations Publishing,2017.
Prediction of intracellular exposure bridges the gap between target- and cell-based drug discovery.
Proc Natl Acad Sci U S A. 2017 Jul 25;114(30):E6231-E6239.
Structural and conformational determinants of macrocycle cell permeability.
Nat Chem Biol. 2016 Dec;12(12):1065-1074.
Substrate and method dependent inhibition of three ABC-transporters (MDR1, BCRP, and MRP2).
Eur J Pharm Sci. 2017 May 30;103:70-76.
2016
Informing the Human Plasma Protein Binding of Environmental Chemicals by Machine Learning in the Pharmaceutical Space: Applicability Domain and Limits of Predictability
J. Chem. Info. Model. online September 29.
Predicting ADME Properties of Chemicals.
In "Handbook of Computational Chemistry" ed. Jerzy Leszcznski, published by Springer Netherlands.
High throughput virtual screening and in silico ADMET analysis for rapid and efficient identification of potential PAP248-286 aggregation inhibitors as anti-HIV agents.
J. Mol. Struct., 1122, 239-246.
Pore blocking: An innovative formulation strategy for the design of alcohol resistant multi-particulate dosage forms.
Int. J. Pharm. 509, 219-228.
Design, Synthesis, and Biological Evaluation of Novel PARP-1 Inhibitors Based on a 1H-Thieno[3,4-d] Imidazole-4-Carboxamide Scaffold.
Molecules , 21(6), 772.
Modeling ADMET.
In "In Silico Methods for Predicting Drug Toxicity, for the series Methods in Molecular Biology", ed. Emilio Benfenati, published by Springer New York.
In Silico Models for Acute Systemic Toxicity.
In "In Silico Methods for Predicting Drug Toxicity, for the series Methods in Molecular Biology", ed. Emilio Benfenati, published by Springer New York.
In Silico Prediction of Chemically Induced Mutagenicity: How to Use QSAR Models and Interpret Their Results.
In "In Silico Methods for Predicting Drug Toxicity, for the series Methods in Molecular Biology", ed. Emilio Benfenati, published by Springer New York.
Descriptors and their selection methods in QSAR analysis: paradigm for drug design.
Drug Discovery Today, July.
High-throughput virtual screening and quantum mechanics approach to develop imipramine analogues as leads against trypanothione reductase of leishmania.
Biomedicine & Pharmacotherapy, 83, 141-152.
Evaluating the Impact of Uncertainties in Clearance and Exposure When Prioritizing Chemicals Screened in High-Throughput Assays.
Environ. Sci. Technol., online April 28.
Comparative human in-vivo study of an immediate release tablet over-encapsulated by gelatin and hydroxypropyl methyl cellulose capsules – impact of dissolution rate on bioequivalence.
Capsugel white paper.
Structure-based virtual screening, molecular docking, ADMET and molecular simulations to develop benzoxaborole analogs as potential inhibitor against Leishmania donovani trypanothione reductase.
J. Receptors and Signal Transduction.
Integration of Life-Stage Physiologically-Based Pharmacokinetic (PBPK) Models with Adverse Outcome Pathways (AOPs) and Environmental Exposure Models to Screen for Environmental Hazards.
Tox. Sci., online May 4.
In silico screening of novel inhibitors of M17 Leucine Amino Peptidase (LAP) of Plasmodium vivax as therapeutic candidate.
Biomedicine & Pharmacotherapy, 82, 192-201.
BDDCS, the Rule of 5 and drugability.
Adv. Drug Delivery Reviews, 101, 89-98.
Impact of curcumin on the pharmacokinetics of rosuvastatin in rats and dogs based on the conjugated metabolites.
Xenobiotica, online May 13.
Synthesis and Preclinical Evaluation of Sulfonamido based [11C-Carbonyl]-Carbamates and Ureas for Imaging Monoacylglycerol Lipase.
Theranositcs, 6(8), 1145-1159.
Development of In Vitro In Vivo Correlation Models For Clopidogrel Tablets To Describe Administration Under Fasting And Fed Conditions.
Farmacia, 64, 2.
Introduction to Cheminformatics.
Current Protocols in Bioinformatics, published online: March 24.
Quantitative structure-retention relationship of selected imidazoline derivatives on alpha1-acid glycoprotein column.
J. Pharm. Biomed. Analysis, online March 3.
Computational prediction of formulation strategies for beyond-rule-of-5 compounds.
Adv. Drug Delivery Reviews, online Feb. 27.
Novel nonquaternary reactivators showing reactivation efficiency for soman-inhibited human acetylcholinesterase.
Toxicology Letters, 246, 1-6.
Synthesis and Evaluation of Novel Radioligands Based on 3-[5-(Pyridin-2-yl)-2H-tetrazol-2-yl]benzonitrile for Positron Emission Tomography Imaging of Metabotropic Glutamate Receptor Subtype 5.
J. Med. Chem., 59 (8), 3980–3990.
Exploring dual inhibitory role of febrifugine analogues against Plasmodium utilizing structure-based virtual screening and molecular dynamic simulation.
J. Biomolecular Structure and Dynamics, published online: April 18.
In vitro and in vivo evaluations of the P-glycoprotein-mediated efflux of dibenzoylhydrazines.
Toxiclogy and Applied Pharmacology, 298, 40-47.
Novel S1P1 receptor agonists – Part 5: From amino-to alkoxy-pyridines.
Eur. J. Med. Chem., 115, 326-341.
Pharmacokinetic evaluation of cefdinir-loaded floating alginate beads in rabbits using LC–MS/MS.
J. Pharm. Invest. Online March 5.
Development of a Physiologically Based Pharmacokinetic/Pharmacodynamic Model to Predict the Impact of Genetic Polymorphisms on the Pharmacokinetics and Pharmacodynamics Represented by Receptor/Transporter Occupancy of Central Nervous System Drugs.
Clinical Pharmacokinetics, online February 25.
New design of nucleotide excision repair (NER) inihibitors for combination cancer therapy.
J. Mol. Graphics and Modeling, 65, 71-82.
Use of Modeling and Simulation Tools for Understanding the Impact of Formulation on the Absorption of a Low Solubility Compound: Ciprofloxacin.
AAPS J. Online April 26.
In vivo in silico pharmacokinetic simulation studies of carvedilol-loaded nanocapsules using GastroPlus™.
Therapeutic Delivery, 7(5), 305-318.
Characterizing the Dissolution Profiles of Supersaturable Salts, Cocrystals, and Solvates to Enhance In Vivo Oral Absorption.
Eur J Pharm Biopharm. Online April 7.
Software and Web Resources for Computer-Aided Molecular Modeling and Drug Discovery.
Chemometrics Applications and Research: QSAR in Medicinal Chemistry, ed. By Andrew G. Mercader, Pablo R. Duchowicz, and PM Sivakumar.
Advantage of the Dissolution/Permeation System for Estimating Oral Absorption of Drug Candidates in the Drug Discovery Stage.
Mol. Pharmaceutics, 13 (5), pp 1564–1574.
Identification of Novel Potential Inhibitors of Aldose Reductase: A Multistage Computational Filtering Approach.
Recent Advance in Diabetes Treatment, Avid Science, ebook.
Physiologically Based Absorption Modeling to Impact Biopharmaceutics and Formulation Strategies in Drug Development—Industry Case Studies.
J. Pharmaceutical Sciences, online 23 Jan.
LC-ESI-MS/MS estimation of loratadine-loaded self-nanoemulsifying drug delivery systems in rat plasma: Pharmacokinetic evaluation and computer simulations by GastroPlus™.
Journal of Pharmaceutical and Biomedical Analysis, 124, 10-21.
Estimating Margin of Exposure to Thyroid Peroxidase Inhibitors Using High-throughput In Vitro Data, High-throughput Exposure Modeling, and Physiologically-Based Pharmacokinetic/Pharmacodynamic Modeling.
Toxicological Sciences, 151, 57-70.
Design and synthesis of some new 1-phenyl-3/4-[4-(aryl/heteroaryl/alkyl-piperazine1-yl)-phenyl-ureas as potent anticonvulsant and antidepressant agents.
Archives of Pharmacal Research, online February 18.
Acute Toxicity Tests: Tools for Assessment of Toxicological Effects of Plants.
International Journal of Indigenous Medicinal Plants, ISSN: 2051-4263, Vol.48, Issue 1.
Predicting biopharmaceutical performance of oral drug candidates–Extending the Volume to Dissolve Applied Dose concept
Euro. J. Pharm. And Biopharm., available online March 5.
Development of 3,5-Dinitrobenzylsulfanyl-1,3,4-Oxadiazoles and Thiadiazoles as Selective Antitubercular Agents Active Against Replicating and Nonreplicating Mycobacterium tuberculosis.
J. Med. Chem. web pub. Date March 5.
Radiosynthesis and evaluation of N-(3,4-dimethylisoxazol-5-yl)piperazine-4-[4-(4-fluorophenyl)thiazol-2-yl]-1-[11C]carboxamide for in vivo positron emission tomography imaging of fatty acid amide hydrolase in brain.
RSC Adv., 5, 106122-106127.
Chromatographic lipophilicity as a predictor of antiproliferative activity of 17-picolyl and 17-picolinylidene androstane derivatives toward prostate cancer.
APTEFF, 46, 1-269.
Evaluations of imidazolium ionic liquids as novel skin permeation enhancers for drug transdermal delivery.
Pharmaceutical Development and Technology, published online Jan 13.
Discovery of novel S1P 2 antagonists, part 3: Improving the oral bioavailability of a series of 1, 3-bis (aryloxy) benzene derivatives.
Bioorg. & Med. Chem. Lett., 26(4), 1209-1213.
Ferulic acid-carbazole hybrid compounds: combination of cholinesterase inhibition, antioxidant and neuroprotection as multifunctional anti-Alzheimer agents.
Bioorg. & Med. Chem. Lett., 24(4), 886-893.
Febrifugine analogues as Leishmania donovani trypanothione reductase inhibitors: binding energy analysis assisted by molecular docking, ADMET and molecular dynamics simulation.
Journal of Biomolecular Structure and Dynamics, online 3 Jan.
A Study on in-silico Analysis of Phytochemicals targeting the proteins of Hepatitis B and C Virus.
Int.J.Curr.Microbiol.App.Sci 4(12): 683-691.
Development of a unified dissolution and precipitation model and its use for the prediction of oral drug absorption.
Mol. Pharm., 13(2), 586-598.
N-(3, 4-Dimethylisoxazol-5-yl) piperazine-4-[4-(2-fluoro-4-[11C] methylphenyl) thiazol-2-yl]-1-carboxamide: a promising positron emission tomography ligand for fatty acid amide hydrolase.
Bioorg. & Med. Chem., 24(4), 627-634.
2015
Tales from the war on error: the art and science of curating QSAR data.
29(9), 897-910.
Discovery of new acetylcholinesterase inhibitors with small core structures through shape-based virtual screening
Bioorg. & Med. Chem. Lett., 2015, 25, 3442-3446.
Assessment of in silico models for acute aquatic toxicity towards fish under REACH regulation.
SAR and QSAR in Environmental Research, online Nov. 2015.
Benzazaborinines as novel bioisosteric replacements of naphthalene: propranolol as an example.
Chem., Just Accepted Manuscript, Nov. 13, 2015.
Pharmacologic Activities of 3'-Hydroxypterostilbene: Cytotoxic, Anti-Oxidant, Anti-Adipogenic, Anti-Inflammatory, Histone Deacetylase and Sirtuin 1 Inhibitory Activity.
J. Pharm. Pharm. Sci 18(4) 713-727, 2015.
Analysis of Intra- and Intersubject Variability in Oral Drug Absorption in Human Bioequivalence Studies of 113 Generic Products.
Pharmaceutics, Article ASAP Nov. 15, 2015.
Tools for early prediction of drug loading in lipid-based formulations.
Mol. Pharmaceuticals, web., Nov. 15, 2015.
A review of the current state of the art of physiologically-based tests for measuring human dermal in vitro bioavailability of polycyclic aromatic hydrocarbons (PAH) in soil.
J. Hazardous Materials, Available online 18 November 2015.
The use of computational chemistry to predict toxicity of antioxidants food additives and its metabolites as a reference for food safety regulation.
Der Pharma Chemica, 2015, 7(9):174-181.
Novel derivatives of nitro-substituted salicylic acids: Synthesis, antimicrobial activity and cytotoxicity.
J. Bioorg. and Med. Chem., Available online 24 October 2015.
In vitro anticancer properties and biological evaluation of novel natural alkaloid jerantinine B.
Cancer Letters, online Oct. 26, 2015.
The evolution and future of environmental partition coefficients.
Environmental Reviews, published on the web 04 November 2015.
Discovery of New Scaffolds from Approved Drugs as Acetylcholinesterase Inhibitors
RSC Adv., 2015,5, 90288-90294.
Development of Physiologically Based Pharmacokinetic/Pharmacodynamic
S Alqahtani, A Kaddoumi , PLOS One, October 2015.
Role of computer-aided drug design in modern drug discovery.
Archives of Pharmacal Research 38(9), 1686-1701.
Lipidic dispersion to reduce food dependent oral bioavailability of fenofibrate: in vitro, in vivo and in silico assessments
European J Pharmaceutics and Biopharmaceutics, 96, 207-216.
Development of a Physiologically Based Pharmacokinetic/Pharmacodynamic Model to Identify Mechanisms Contributing to Entacapone Low Bioavailability.
Biopharmaceutics & Drug Disposition, accepted online.
Homology Modeling, Molecular Dynamic Simulation and In Silico Screening of Activator for the Intensification of Human Sirtuin Type 1 (SIRT1) By Novel 1, 3, 4-Thiadiazole Derivatives-A Potential Antiaging Approach.
J Bioanal Biomed, Volume 7(4), 97-103.
Intestinal solubility and absorption of poorly water soluble compounds: predictions, challenges and solutions.
Therapeutic Delivery online August.
Using Cheminformatics in Drug Discovery.
Handbook of Experimental Pharmacology, Springer.
Identification of a major radiometabolite of [11C]PBB3.
Nuclear Medicine and Biology, accepted online.
Physical Stability of Drugs after Storage Above and Below the Glass Transition Temperature: Relationship to Glass-Forming Ability.
International Journal of Pharmaceuticals, 405(1), 312-317.
Marine Drug Discovery Database (MDDD) – A Database of In silico Predicted Physico-Chemical, Drug Likeness and Toxicological Properties of Marine Compounds.
Journal of Advanced Bioinformatics Applications and Research, 6(2), 33-44.
Discovery of novel S1P2 antagonists. Part 2: Improving the profile of a series of 1,3-bis(aryloxy)benzene derivatives.
Bioorg. Med. Chem. Letters online 8 Sept.
1,4-Oxazine beta-secretase (BACE1) inhibitors: from hit generation to orally bioavailable brain penetrant leads.
J. Med. Chem. just accepted.
Experimental and Computational Prediction of Glass Transition Temperature of Drugs
J. Chem. Info. Model (2014), 54 (12), 3396-3403
Acute toxicity prediction in multiple species by leveraging mechanistic ToxCast mitochondrial inhibition data and simulation of oral bioavailability.
Toxicol Sci. Jul 2.
QSAR studies and design of new analogs of vitamin E with enhanced antiproliferative activity on MCF-7 breast cancer cells
Inst Chem Eng August 20 online.
Effect of SI-591, a new class of cathepsin K inhibitor with peptidomimetic structure, on bone metabolism in vitro and in vivo
Bone August 20 online.
A Workflow to Investigate Exposure and Pharmacokinetic Influences on High-Throughput in Vitro Chemical Screening Based on Adverse Outcome Pathways.
Environ Health Perspect. May 15.
An in silico expert system for the identification of eye irritants.
SAR QSAR Environ Res. May;26(5):383-95.
In silico optimization of pharmacokinetic properties and receptor binding affinity simultaneously: a 'parallel progression approach to drug design' applied to ß-blockers.
J Biomol Struct Dyn. May 20:1-15.
Predicting the extent of metabolism using in vitro permeability rate measurements and in silico permeability rate predictions.
Mol Pharm. May 4;12(5):1456-66.
5-Aryl-1H-pyrazole-3-carboxylic acids as selective inhibitors of human carbonic anhydrases IX and XII.
Bioorganic & Med. Chem. June 4
Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem. Jul;10(7):1163-73
Liver-selective distribution in rats supports the importance of active uptake into the liver via organic anion transporting polypeptides (OATPs) in humans.
Drug Metabolism and Pharmacokinetics June 24
Discovery of a Potent, Orally Available Dual CysLT1 and CysLT2 Antagonist with Dicarboxylic Acid.
Bioorganic & Med. Chem. Mar 7
The importance of critical micellar concentration for the prediction of solubility enhancement in biorelevant media.
Mol Pharm. Feb 9.
The influence of salt chaotropicity, column hydrophobicity and analytes’ molecular properties on the retention of pramipexole and its impurities.
J. of Chromatography Feb. 1
Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF).
Environ Res. Jan 20;137C:398-409
Comparison of in silico tools for evaluating rat oral acute toxicity.
SAR QSAR Environ Res. Jan 8:1-27
Design, Synthesis and Pharmacological evaluation of N-[4-(4-(alkyl/aryl/heteroaryl/)-piperazin-1-yl)-phenyl]-carbamic acid ethyl ester derivatives as novel anticonvulsant agents.
Bioorganic & Medicinal Chemistry Letters Jan. 9
Prediction of blood-brain barrier permeation of a-adrenergic and imidazoline receptor ligands using PAMPA technique and quantitative-structure permeability relationship analysis.
Eur J Pharm Sci. 68C:94-105
2014
Computational classification models for predicting the interaction of drugs with P-glycoprotein and breast cancer resistance protein.
SAR QSAR Environ Res. 25(12):955-82
Targeting pharmacoresistant epilepsy and epileptogenesis with a dual-purpose antiepileptic drug.
Brain. Dec 2.
Estimation of the chemical-induced eye injury using a weight-of-evidence (WoE) battery of 21 artificial neural network (ANN) c-QSAR models (QSAR-21): Part I: Irritation potential.
Regul Toxicol Pharmacol. pii: S0273-2300(14)00286-4
Estimation of the chemical-induced eye injury using a Weight-of-Evidence (WoE) battery of 21 artificial neural network (ANN) c-QSAR models (QSAR-21): Part II: Corrosion potential.
Regul Toxicol Pharmacol. pii: S0273-2300(14)00297-9
Isoxazolotacrines as non-toxic and selective butyrylcholinesterase inhibitors for Alzheimer's disease.
Future Med Chem. 6(17):1883-91.
Xyloketal B, a marine compound, acts on a network of molecular proteins and regulates the activity and expression of rat cytochrome P450 3a: a bioinformatic and animal study.
Drug Des Devel Ther. 8:2555-602.
Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology to Improve in silico pKa Prediction.
J. Chem. Inf. Model. (Just Accepted Manuscript)
Formulation of the Microbicide INP0341 for In Vivo Protection against a Vaginal Challenge by Chlamydia trachomatis.
PLoS One. Oct 30;9(10)
Relationships between the antidotal efficacy and structure, PK/PD parameters and bio-relevant molecular descriptors of AChE reactivating oximes: inclusion and integration to biopharmaceutical classification systems.
Expert Opin Drug Metab Toxicol. 2015 Jan;11(1):95-109
Three-Dimensional Quantitative Structure-Activity Relationship Analysis for Human Pregnane X Receptor for the Prediction of CYP3A4 Induction in Human Hepatocytes: Structure-Based Comparative Molecular Field Analysis.
J Pharm Sci. Nov 7
A combination of pharmacophore modeling, molecular docking, and virtual screening for P2Y12 receptor antagonists from Chinese herbs.
Canadian J. Chem. Nov 18
Ranking the binding energies of p53 mutant activators and their ADMET properties.
Chem Biol Drug Des. Nov 19.
Concomitant intake of alcohol may increase the absorption of poorly soluble drugs.
Eur. J. Pharm. Sci. 67:12-20
Imidazole aldoximes effective in assisting butyrylcholinesterase catalysis of organophosphate detoxification.
J Med Chem. Feb 27;57(4):1378-89.
Improving genetic programming for the prediction of pharmacokinetic parameters.
Memetic Computing Oct 26
A new in vitro system for evaluation of passive intestinal drug absorption: Establishment of a double artificial membrane permeation assay.
Eur J Pharm Biopharm. 2014 Nov;88(3):840-6
Eslicarbazepine and the enhancement of slow inactivation of voltage-gated sodium channels: A comparison with carbamazepine, oxcarbazepine and lacosamide.
Neuropharmacology. Sep 19;89C:122-135
The Poorly Membrane Permeable Antipsychotic Drugs Amisulpride and Sulpiride Are Substrates of the Organic Cation Transporters from the SLC22 Family.
AAPS J. 2014 Nov;16(6):1247-58
In Silico Prediction of Major Drug Clearance Pathways by Support Vector Machines with Feature-Selected Descriptors.
Drug Metab Dispos. 2014 Nov;42(11):1811-9
Synthesis of a novel universal opioid receptor agonist with the 1,3,5-trioxazatriquinane skeleton and its pharmacologies.
Bioorganic Med. Chem. Lett. 2014 Aug 12
Discovery of furan-2-carbohydrazides as orally active glucagon receptor antagonists.
Bioorg Med Chem Lett. 2014 Sep 1;24(17):4266-70
The acute effects of daily nicotine intake on heart rate - A toxicokinetic and toxicodynamic modelling study.
Regul Toxicol Pharmacol. 2014 Oct;70(1):312-24
Physiologically based pharmacokinetic modeling for assessing the clinical drug-drug interaction of alisporivir.
Eur J Pharm Sci. 2014 Oct 15;63:103-12
Predicting when Biliary Excretion of Parent Drug is a Major Route of Elimination in Humans.
AAPS J. 2014 Sep;16(5):1085-96
Computational Predictions of Glass-Forming Ability and Crystallization Tendency of Drug Molecules.
Mol Pharm. 2014 Sep 2;11(9):3123-32
Synthesis and Antioxidant Activity Evaluation of New Compounds from Hydrazinecarbothioamide and 1,2,4-Triazole Class Containing Diarylsulfone and 2,4-Difluorophenyl Moieties.
Int. J. Mol. Sciences 2014 15:10908-10925
Comparison of in silico models for prediction of Daphnia magna acute toxicity.
SAR QSAR Environ Res. 2014 Jun 9:1-22.
Non-linear assessment of anticancer activity of 17-picolyl and 17-picolinylidene androstane derivatives - Chemometric guidelines for further syntheses.
Eur J Pharm Sci. 2014 Jun 11;62C:258-266.
A tutorial for analysing the cost-effectiveness of alternative methods for assessing chemical toxicity: the case of acute oral toxicity prediction.
Altern Lab Anim. 2014 May;42(2):115-27.
Using beta binomials to estimate classification uncertainty for ensemble models
Journal of Cheminformatics 2014, 6:34
BU08073 a Buprenorphine Analog with Partial Agonist Activity at mu Receptors in vitro but Long-Lasting Opioid Antagonist Activity in vivo in Mice.
Br J Pharmacol. 2014 Jun 5.
N-(furan-2-ylmethyl)-N-methylprop-2-yn-1-amine (F2MPA): A Potential Cognitive Enhancer with MAO Inhibitor Properties.
CNS Neurosci Ther. 2014 Jul;20(7):633-40.
Synthesis and in silico studies of pyrrolidine sulfonamide based dipeptides as β-gluscosidase inhibitors
Annales Pharmaceutiques Françaises 2014 Mar. 27
Differential effects of methoxy group on the interaction of curcuminoids with two major ligand binding sites of human serum albumin.
PLoS One. 2014 Feb 3;9(2):e87919.
Lipophilicity indices derived from the liquid chromatographic beVictor Voicua,
Talanta 2014 122:172-179
Metabolism and physiologically based pharmacokinetic modeling of flumioxazin in pregnant animals.
Toxicol Appl Pharmacol. 2014 Jun 15;277(3):242-9.
2013
Is the full potential of the biopharmaceutics classification system reached?
Eur J Pharm Sci. 2013 Sep 25.
In Silico Prediction of Ionization
"Reference Module in Chemistry, Molecular Sciences and Chemical Engineering." Ed. Reedijk J., Elsevier, 2013
Purely in Silico BCS Classification: Science Based Quality Standards for the World's Drugs
Mol Pharm. 2013 Nov 4;10(11):4378-90.
Diaromatic sulphur-containing ‘naphthenic’ acids in process waters
Water Research 2013 Nov. 1
3D QSAR and pharmacophore study of curcuminoids and curcumin analogs: interaction with thioredoxin reductase
Interdiscip Sci. 2013 Dec;5(4):286-95.
Interaction of Silymarin Flavonolignans with Organic Anion Transporting Polypeptides (OATPs)
Drug Metab. Dispos. 2013 Feb. 11
In silico modeling to predict drug-induced phospholipidosis
Toxicol. Appl. Pharmacol. 2013
Interactions of laulimalide, peloruside, and their derivatives with the isoforms of s-tubulin
Canadian J. Chem. 2013 Apr 2
Optimizing solubility and permeability of a biopharmaceutics classification system (BCS) class 4 antibiotic drug using lipophilic fragments disturbing the crystal lattice
J Med Chem. 2013 Mar 28;56(6):2690-4.
Three-Dimensional Quantitative Structure?Activity Relationship Analysis of Inhibitors of Human and Rat Cytochrome P4503A Enzymes
Drug Metabolism and Pharmacokinetics
Interaction of Silymarin Flavonolignans with Organic Anion-Transporting Polypeptides
Drug Metab Dispos. 2013 May;41(5):958-65
Docking and in silico ADMET studies of noraristeromycin, curcumin and its derivatives with Plasmodium falciparum SAH hydrolase: A molecular drug target against malaria.
Interdiscip Sci. 2013 Mar;5(1):1-12.
A Computational Drug-Target Network for Yuanhu Zhitong Prescription
Evidence-Based Complementary and Alternative Medicine Volume 2013
Oral delivery of anticancer drugs: challenges and opportunities
J Control Release. 2013 Aug 28;170(1):15-40.
Similarity-based virtual screening for microtubule stabilizers reveals novel antimitotic scaffold
J. of Mol. Graphics and Model. 2013 June 25
Evaluation and optimisation of current milrinone prescribing for the treatment and prevention of low cardiac output syndrome in paediatric patients after open heart surgery using a physiology-based pharmacokinetic drug-disease model
Clin Pharmacokinet. 2014 Jan;53(1):51-72.
Dendritic Cell Immunoreceptor Is a New Target for Anti-AIDS Drug Development: Identification of DCIR/HIV-1 Inhibitors.
PLOS ONE 2013
Validation of quantitative structure-activity relationship models to predict water-solubility of organic compounds
Science of the Total Environment 2013 463-64:781-89
2012
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms
J. Chem. Inf. Model., 2012, 52 (3), pp 617-648
Provisional Biopharmaceutical Classification of Some Common Herbs Used in Western Medicine.
Mol. Pharm., 2012, Feb. 18
Parameters for pyrethroid insecticide QSAR and PBPK/PD models for human risk assessment.
Rev. Environ. Contam. Toxicol., 2012, 219:1-114
Classification of Inhibitors of Hepatic Organic Anion Transporting Polypeptides (OATPs): Influence of Protein Expression on Drug- Drug Interactions.
J. Med. Chem., 2012, 55(10):4740-63
Ethanol Effects on Apparent Solubility of Poorly Soluble Drugs in Simulated Intestinal Fluid.
Mol. Pharm., 2012, June 20
Computational Prediction of CNS Drug Exposure Based on a Novel In Vivo Dataset
Pharm. Res., 2012, 29(11):3131-42
Dynamic Change of Heme Environment in Soluble Guanylate Cyclase and Complexation of NO-Independent Drug Agents with H-NOX Domain.
Chem Biol Drug Des., 2012, Oct. 24
Toxicological considerations of acetylcholinesterase reactivators.
Expert Opinion Drug Metab. and Toxicol., 2012, Nov. 24
Integrated Pharmacokinetic-Driven Approach to Screen Candidate Anticancer Drugs for Brain Tumor Chemotherapy.
AAPS J., 2012, Nov. 22
Nilotinib preclinical pharmacokinetics and practical application toward clinical projections of oral absorption and systemic availability
Biopharmaceutics & Drug Disposition, web edition, 2012
Simulation of the pharmacokinetics of bisoprolol in healthy adults and patients with impaired renal function using whole-body physiologically based pharmacokinetic modeling
Acta Pharmacol. Sin., 2012, 33: 1359-1371
Virtual Screening and Biological Evaluation of Inhibitors Targeting the XPA-ERCC1 Interaction.
PLoS ONE, 2012, 7(12): e51329
In Vitro and In Silico Strategies to Identify OATP1B1 Inhibitors and Predict Clinical Drug?Drug Interactions
Pharm. Res., 2012, 29:2, 411-426
2011
A Model-Based Prioritisation Exercise for the European Water Framework Directive
Int J Environ Res Public Health. 2011 February; 8(2): 435?455
Tumor Physiology and Charge Dynamics of Anticancer Drugs: Implications for Camptothecin-based Drug Development
Curr Med Chem. 2011; 18(9): 1367?1372
Inhibition of Dengue Virus through Suppression of Host Pyrimidine Biosynthesis
J Virol. 2011 July; 85(13): 6548?6556
Software and resources for computational medicinal chemistry
Future Med Chem. 2011 June; 3(8): 1057?1085
Automated Information Extraction and Structure?Activity Relationship Analysis of Cytochrome P450 Substrates
J. Chem. Inf. Model., 2011, 51 (2), pp 378-385
Novel ADMET design tool for chemists
Journal of Cheminformatics, 2011, 3(Suppl 1):P9
Use of structure-activity landscape index curves and curve integrals to evaluate the performance of multiple machine learning prediction models
J. Cheminformatics, 2011, 3:7
Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches
Mol. Inf., 2011, 29, 243-249
2010
In Silico Classification of Major Clearance Pathways of Drugs with Their Physiochemical Parameters
Drug Metab Dispos., 2010, 38, 1362-1370
irtual screening using ligand-based pharmacophores for inhibitors of human tyrosyl-DNA phospodiesterase (hTdp1)
Bioorganic & Medicinal Chemistry, Volume 18, Issue 6, 15 March 2010, Pages 2347-2355
Characterization of Dengue Virus Resistance to Brequinar in Cell Culture
Antimicrob Agents Chemother. 2010 September; 54(9): 3686?3695
Pharmacokinetic/Pharmacodynamic-Driven Drug Development
Mt Sinai J Med. 2010 Jul-Aug; 77(4): 381?388
2009
Practical Anticipation of Human Efficacious Doses and Pharmacokinetics Using In Vitro and Preclinical In Vivo Data
AAPS J. 2009 September; 11(3): 602?614
Busting the Black Box Myth: Designing Out Unwanted ADMET Properties with Machine Learning Approaches.
CICSJ Bulletin, 2009, 27(4): 96-102
Optimizing the Performance of In Silico ADMET General Models According to Local Requirements: MARS Approach. Solubility Estimations As Case Study.
J. Chem. Inf. Model., 2009, 49 (12), 2837-2850
In Silico Prediction of Aqueous Solubility: The Solubility Challenge.
J. Chem. Inf. Model., 2009, 49(11), 2572?2587
Analysis of Risk Factors in Human Bioequivalence Study That Incur Bioinequivalence of Oral Drug Products.
Mol. Pharm., 2009, 6(1), 48-59
Toward an In Vivo Dissolution Methodology: A Comparison of Phosphate and Bicarbonate Buffers.
Mol. Pharm., 2009, 6(1), 29-39
2008
Structural Requirements for Drug Inhibition of the Liver Specific Human Organic Cation Transport Protein 1.
J. Med. Chem., 2008, 51(19), 5932-5942
Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds.
J. Pharm. Sci., 2008, 98(3):861-93
Novel Hierarchical Classification and Visualization Method for Multiobjective Optimization of Drug Properties: Application to Structure-Activity Relationship Analysis of Cytochrome P450 Metabolism
J. Chem. Inf. Model., 2008, 48, 364-369
2007
The prediction of drug metabolism, tissue distribution, and bioavailability of 50 structurally diverse compounds in rat using mechanism-based absorption, distribution, and metabolism prediction tools.
Drug Metab Dispos., 2007, 35(4):649-59
Property-based logP prediction.
"Molecular Drug Properties: Measurement and Prediction", Chapter 15. Weinheim, Germany: Wiley-VCH; 2007
Targeting Plague Virulence Factors: A Combined Machine Learning Method and Multiple Conformational Virtual Screening for the Discovery of Yersinia Protein Kinase A Inhibitors.
J. Med. Chem., 2007, 50(17), 3980-3983
2006
Visualization of Large-Scale Aqueous Solubility Data Using a Novel Hierarchical Data Visualization Technique
J. Chem. Inf. Model., 2006, 46 (3), pp 1054-1059
Levels and Concentration Ratios of Polychlorinated Biphenyls and Polybrominated Diphenyl Ethers in Serum and Breast Milk in Japanese Mothers
Environ Health Perspect. 2006 August; 114(8): 1179?1185
In silico prediction of ionization.
Comprehensive Medicinal Chemistry II, Vol. 5, pp. 603-26. Oxford, UK: Elsevier; 2006
In silico prediction of aqueous solubility.
Expert Opin. Drug Discov., 2006, 1:31-52
2003
A comparison of commercially available software for the prediction of partition coefficient.
In: EuroQSAR 2002: "Designing Drugs and Crop Protectants: Processes, Problems and Solutions", Bournemouth, UK, 8-13 September 2003, pp. 168-69
Correlation between the physicochemical property of some nonsteroidal anti-inflammatory drugs and changes in adenosine triphosphate, glutathione and hemoglobin in rat erythrocytes.
Biol. Pharm. Bull., 2003, 26(8), 1155-65
