ADMET Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge Base (PKKB): A Comprehensive Database of Pharmacokinetic and Toxic Properties for Drugs

No abstract is available for this paper.

• Publication year

  2012

• Venue

  Journal of Chemical Information and Modeling

• Publication date

  2012-05-15

• Fields of study

  Medicine, Chemistry, Computer Science

• Identifiers
  DOI 10.1021/ci300112jPMID 22559792
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• ADMET evaluation in drug discovery. 12. Development of binary classification models for prediction of hERG potassium channel blockage.

  2012cited by this paper
• ADME evaluation in drug discovery. 9. Prediction of oral bioavailability in humans based on molecular properties and structural fingerprints.

  2011cited by this paper
• ADME evaluation in drug discovery. 10. Predictions of P-glycoprotein inhibitors using recursive partitioning and naive Bayesian classification techniques.

  2011cited by this paper
• In silico predictions of ADME/T properties: progress and challenge.

  2011cited by this paper
• ChEMBL: a large-scale bioactivity database for drug discovery

  2011cited by this paper
• Editorial [Hot topic: In Silico Predictions of ADME/T Properties: Progress and Challenges (Guest Editor: Tingjun Hou)]

  2011cited by this paper
• Recent developments of in silico predictions of oral bioavailability.

  2011cited by this paper
• ChemSpider:: An Online Chemical Information Resource

  2010cited by this paper
• Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas

  2009cited by this paper
• PK/DB: database for pharmacokinetic properties and predictive in silico ADME models

  2008cited by this paper
• Structure – ADME relationship : still a long way to go ?

  2008cited by this paper
• Structure – ADME relationship: still a long way to go?

  2008cited by this paper
• Development of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis

  2007cited by this paper
• ADME Evaluation in Drug Discovery, 8. The Prediction of Human Intestinal Absorption by a Support Vector Machine

  2007cited by this paper
• ADME Evaluation in Drug Discovery, 7. Prediction of Oral Absorption by Correlation and Classification

  2007cited by this paper
• ADME Evaluation in Drug Discovery, 6. Can Oral Bioavailability in Humans Be Effectively Predicted by Simple Molecular Property-Based Rules?

  2007cited by this paper
• In silico prediction of ADMET properties: how far have we come?

  2007cited by this paper
• ADMET Property Prediction: The State of the Art and Current Challenges

  2006cited by this paper
• Recent advances in computational prediction of drug absorption and permeability in drug discovery.

  2006cited by this paper
• DrugBank: a comprehensive resource for in silico drug discovery and exploration

  2005cited by this paper
• Some Basic Data Structures and Algorithms for Chemical Generic Programming

  2004cited by this paper
• ADME Evaluation in Drug Discovery. 5. Correlation of Caco-2 Permeation with Simple Molecular Properties

  2004cited by this paper
• ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach

  2004cited by this paper
• Can the pharmaceutical industry reduce attrition rates?

  2004cited by this paper
• ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors [J. Chem. Inf. Comput. Sci. 43, 2137-2152 (2003)]

  2004cited by this paper
• ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas

  2003cited by this paper
• ADMET in silico modelling: towards prediction paradise?

  2003cited by this paper
• ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors

  2003cited by this paper
• ADME evaluation in drug discovery

  2002cited by this paper
• Managing the drug discovery/development interface

  1997cited by this paper
• Recent developments in dea : the mathematical programming approach to frontier analysis

  1990cited by this paper

• Synthesis, docking, SAR and ADMET evaluation of novel pyrrolo[3,4-c]pyrazole-4,6-dione derivatives

  2026cites this paper
• Evolution of human pharmacokinetics prediction methods: from allometry to artificial intelligence

  2026cites this paper
• Repurposing Metal-Based Therapeutics for Human Metapneumovirus (HMPV): An Integrative Computational Approach

  2025cites this paper
• Synthesis and Biological Evaluation of Thiazolyl–Pyrimidine Hybrids as Potential Antiproliferative Agents With Molecular Docking Insights

  2025cites this paper
• Design, Synthesis, Cytotoxicity Assessment, and Molecular Docking of Novel Triazolopyrimidines as Potent Cyclin-Dependent Kinase 4 Inhibitors.

  2025cites this paper
• Unveiling the anti-diabetic agents by exploring the Hibiscus rosa-sinensus for its therapeutic phyto-constituents: An integrated computer-aided drug designing approach

  2025cites this paper
• Synthesis, Anticancer Evaluation, and Molecular Docking of Novel Thiazolobenzimidazole–Thiazole Hybrids as Potent Colon Cancer Inhibitors

  2025cites this paper
• Synthesis of Bis-Pyrimidothiazine and Bis-Pyrimidothiadiazinone Derivatives as VEGFR2/KDR Inhibitors via Michael and Mannich Reactions

  2025cites this paper
• Green synthesis and molecular docking studies of bisthiazole and bisthiadiazole derivatives using p-aminobenzoic acid chitosan/CuONP composites

  2025cites this paper
• Synthesis and DNA Binding Studies of Novel Sulfanilamide-Linked Isatin-Hydrazide Conjugates: Spectral and Computational Insights

  2025cites this paper
• Identification of 5-amino-1,3,4-thiadiazole appended isatins as bioactive small molecules with polypharmacological activities.

  2025cites this paper
• Molecular Docking and ADMET Profiling Studies of some Fluorinated Sulfonates and their Schiff Base Derivatives: Potential inhibitors of HMG-CoA Reductase

  2025cites this paper
• In Silico Docking, Pharmacokinetic, and Toxicological Profiling of Ziziphus budhensis Leaves Phytochemicals as Potential Aldose Reductase Inhibitors

  2025cites this paper
• Synthetic Naphthoquinone Inhibits Herpes Simplex Virus Type-1 Replication Targeting Na+, K+ ATPase

  2024cites this paper
• Efficient Green Synthesis of Hydrazide Derivatives Using L-Proline: Structural Characterization, Anticancer Activity, and Molecular Docking Studies

  2024cites this paper
• admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties

  2024cites this paper
• Synthesis, molecular docking, in silico study, and evaluation of bis-thiazole-based curcumin derivatives as potential antimicrobial agents

  2024cites this paper
• Design and synthesis of novel hybrids incorporating thiadiazole or thiazole-naphthalene: Anticancer assessment and molecular docking study

  2024cites this paper
• In Silico Analysis of Novel Bacterial Metabolites with Anticancer Activities

  2024cites this paper
• Synthesis, characterization, and in silico studies of substituted 2,3-dihydro-1,3,4-thiadiazole derivatives

  2024cites this paper
• Application of computer-aided drug design in drug discovery and development: Updating knowledge

  2024cites this paper
• High-throughput screening and molecular dynamics simulations of natural products targeting LuxS/AI-2 system as a novel antibacterial strategy for antibiotic resistance in Helicobacter pylori

  2023cites this paper
• Prediction of ADMET Properties of Anti-Breast Cancer Compounds Using Three Machine Learning Algorithms

  2023influential citation
• Ligand’s Partition to the Lipid Bilayer Should Be Accounted for When Estimating Their Affinity to Proteins

  2023cites this paper
• Improving on in-silico prediction of oral drug bioavailability

  2023cites this paper
• Use of partition coefficients in combination with the molecular formulas of solutes to predict physicochemical properties with improved accuracy

  2023cites this paper
• Novel Eubacterium rectale inhibitor from Coriandrum sativum L. for possible prevention of colorectal cancer: a computational approach

  2022cites this paper
• Machine learning and artificial intelligence in physiologically based pharmacokinetic modeling.

  2022cites this paper
• Polyphenolic Phytochemicals Exhibit Promising SARS-COV-2 Papain Like Protease (PLpro) Inhibition Validated through a Computational Approach

  2022cites this paper
• Luteolin-Rich Extract of Thespesia garckeana F. Hoffm. (Snot Apple) Contains Potential Drug-Like Candidates and Modulates Glycemic and Oxidoinflammatory Aberrations in Experimental Animals

  2022cites this paper
• Molecular Docking Simplified: Literature Review

  2022cites this paper
• Preclinical anti-inflammatory and antioxidant effects of Azanza garckeana in STZ-induced glycemic-impaired rats, and pharmacoinformatics of it major phytoconstituents.

  2022cites this paper
• Photoprotective, biological activities and chemical composition of the non-toxic hydroalcoholic extract of Clarisia racemosa with cosmetic and pharmaceutical applications

  2022cites this paper
• Rational design of novel potential EGFR inhibitors by 3D-QSAR, molecular docking, molecular dynamics simulation, and pharmacokinetics studies

  2022cites this paper
• Molecular docking, molecular dynamics simulation, and ADMET analysis of levamisole derivatives against the SARS-CoV-2 main protease (MPro)

  2021cites this paper
• Computational determination of toxicity risks associated with a selection of approved drugs having demonstrated activity against COVID-19

  2021cites this paper
• In Silico Resources of Drug-Likeness as a Mirror: What Are We Lacking in Pesticide-Likeness?

  2021cites this paper
• A decade of machine learning-based predictive models for human pharmacokinetics: advances and challenges.

  2021cites this paper
• A combined structure-based pharmacophore modeling and 3D-QSAR study on a series of N-heterocyclic scaffolds to screen novel antagonists as human DHFR inhibitors

  2021cites this paper
• Targeting GPCRs Via Multi-Platforms Arrays and AI

  2021cites this paper
• Computational Approaches in Preclinical Studies on Drug Discovery and Development

  2020cites this paper
• A general linear free energy relationship for predicting partition coefficients of neutral organic compounds.

  2020cites this paper
• Biological evaluation and pharmacokinetic profiling of a coumarin-benzothiazole hybrid as a new scaffold for human gliomas

  2020cites this paper
• Starting points for finding toxicology resources

  2020cites this paper
• Probing the vibrational spectroscopic properties and binding mechanism of anti-influenza agent Liquiritin using experimental and computational studies

  2020cites this paper
• Open access in silico tools to predict the ADMET profiling of drug candidates

  2020cites this paper
• Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease

  2020cites this paper
• Role of ADMET Tools in Current Scenario: Application and Limitations

  2020cites this paper
• Generalized Pharmacometric Modeling, a Novel Paradigm for Integrating Machine Learning Algorithms: A Case Study of Metabolomic Biomarkers

  2019cites this paper
• Demonstrating suitability of the Caco‐2 cell model for BCS‐based biowaiver according to the recent FDA and ICH harmonised guidelines

  2019cites this paper
• In Silico Exploration of Aryl Halides Analogues as Checkpoint Kinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study, and ADMET Screening

  2019cites this paper
• A drug-likeness toolbox facilitates ADMET study in drug discovery.

  2019cites this paper
• Prediction of Drug-Drug Interactions Related to Inhibition or Induction of Drug-Metabolizing Enzymes.

  2019cites this paper
• Computer-Assisted Drug Virtual Screening Based on Natural Product Databases.

  2019cites this paper
• Fraction Lipophilicity Index (FLI)

  2019cites this paper
• Challenges in working towards an internal threshold of toxicological concern (iTTC) for use in the safety assessment of cosmetics: Discussions from the Cosmetics Europe iTTC Working Group workshop

  2019cites this paper
• Computational modeling of human oral bioavailability: what will be next?

  2018cites this paper
• Characterisation of data resources for in silico modelling: benchmark datasets for ADME properties

  2018cites this paper
• Combining Virtual Screening, Molecular Docking and Simulation studies towards the discovery of β-secretase (BACE) inhibitors

  2018cites this paper
• ADME/toxicity prediction and antitumor activity of novel nitrogenous heterocyclic compounds designed by computer targeting of alkylglycerone phosphate synthase

  2018cites this paper
• Antiparasitic, structural, pharmacokinetic, and toxicological properties of riparin derivatives.

  2018cites this paper
• Data Sets Representative of the Structures and Experimental Properties of FDA-Approved Drugs.

  2018cites this paper
• Comprehensive Network Map of ADME‐Tox Databases

  2017cites this paper
• Introductory Chapter: Some Quantitative Structure Activity Relationship Descriptor

  2017cites this paper
• ADME properties evaluation in drug discovery: Prediction of plasma protein binding using NSGA-II combining PLS and consensus modeling

  2017cites this paper
• ADMET Properties: Overview and Current Topics

  2017cites this paper
• ADMETNet: The knowledge base of pharmacokinetics and toxicology network.

  2017cites this paper
• Predicting drug metabolism: experiment and/or computation?

  2015cites this paper
• Editorial. In silico ADMET predictions in pharmaceutical research.

  2015cites this paper
• pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

  2015cites this paper
• Leveraging existing data for prioritization of the ecological risks of human and veterinary pharmaceuticals to aquatic organisms

  2014cites this paper
• Data mining methods for the prediction of intestinal absorption using QSAR

  2014cites this paper
• organisms risks of human and veterinary pharmaceuticals to aquatic Leveraging existing data for prioritization of the ecological

  2014cites this paper
• Online Databases and Web Servers for Drug Metabolism Research

  2014cites this paper
• ADMET evaluation in drug discovery. 13. Development of in silico prediction models for P-glycoprotein substrates.

  2014cites this paper
• Testing Nanotoxicity: An Update of New and Traditional Methods

  2014cites this paper
• Effective Screening Strategy Using Ensembled Pharmacophore Models Combined with Cascade Docking: Application to p53-MDM2 Interaction Inhibitors

  2013cites this paper
• In silico ADMET prediction: recent advances, current challenges and future trends.

  2013cites this paper
• DrugBank 4.0: shedding new light on drug metabolism

  2013cites this paper
• Computational methods for drug design and discovery: focus on China

  2013cites this paper
• In silico methods to predict drug toxicity.

  2013cites this paper
• In silico absorption, distribution, metabolism and excretion

  2013cites this paper
• Systematic characterization of structure-activity relationships and ADMET compliance: a case study.

  2013cites this paper
• admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

  2012cites this paper