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ADME Evaluation in Drug Discovery. 6. Can Oral Bioavailability in Humans Be Effectively Predicted by Simple Molecular Property-Based Rules?

https://doi.org/10.1021/ci6003515
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Rapid Prediction of Human Intestinal Absorption
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Using General Regression and Probabilistic Neural Networks To Predict Human Intestinal Absorption with Topological Descriptors Derived from Two-Dimensional Chemical Structures
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QSAR Model for Drug Human Oral Bioavailability
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Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties
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Molecular Properties That Influence the Oral Bioavailability of Drug Candidates
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A Bioavailability Score
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Predicting Human Oral Bioavailability of a Compound: Development of a Novel Quantitative Structure-Bioavailability Relationship
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Recent Development and Application of Virtual Screening in Drug Discovery: An Overview

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HobPre: accurate prediction of human oral bioavailability for small molecules
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Drug Absorption Modeling as a Tool to Define the Strategy in Clinical Formulation Development
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Drug Absorption Modeling as a Tool to Define the Strategy in Clinical Formulation Development
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Design, Synthesis, and Molecular Docking Studies of a Conjugated Thiadiazole–Thiourea Scaffold as Antituberculosis Agents
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Systems Biological Approach of Molecular Descriptors Connectivity: Optimal Descriptors for Oral Bioavailability Prediction
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Poria cocos compounds targeting neuropeptide Y1 receptor (Y1R) for weight management: A computational ligand- and structure-based study with molecular dynamics simulations identified beta-amyrin acetate as a putative Y1R inhibitor
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Structure – ADME relationship: still a long way to go?
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Going further than Lipinski's rule in drug design
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Prediction of drug absorption: different modeling approaches from discovery to clinical development
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Prediction of Hit-to-Lead Ligand Molecule Interaction with G-Quadruplex DNA from c-Myc Oncogene Promoter Region
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Exploring the mechanism of Shenqisherong pill against cervical spondylotic myelopathy by network pharmacology and molecular docking
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Anthelmintic Activity of Pineapple: In Silico Molecular docking and Molecular Dynamics Simulation
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Improving Early Drug Discovery through ADME Modelling
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Recent Developments of In Silico Predictions of Oral Bioavailability
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In Silico ADMET Evaluation of Natural DPP-IV Inhibitors for Rational Drug Design against Diabetes
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Development of Thiazole-5-carboxylate Derivatives as Selective Inhibitors of Monoacylglycerol Lipase as Target in Cancer
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Two-Dimensional (2D) In Silico Models for Absorption, Distribution, Metabolism, Excretion and Toxicity (ADME/T) in Drug Discovery
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Molecular Modeling Approaches for the Prediction of Selected Pharmacokinetic Properties
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Synthesis of novel carbazole chalcones as radical scavenger, antimicrobial and cancer chemopreventive agents
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Synthesis and biological evaluation of novel series of aminopyrimidine derivatives as urease inhibitors and antimicrobial agents
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Synthesis, Molecular Properties Estimations, and Dual Dopamine D2 and D3 Receptor Activities of Benzothiazole-Based Ligands
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Computational identification of potential natural terpenoid inhibitors of MDM2 for breast cancer therapy: molecular docking, molecular dynamics simulation, and ADMET analysis
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Antitubercular, Cytotoxicity, and Computational Target Validation of Dihydroquinazolinone Derivatives
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Apigenin and Structurally Related Flavonoids Allosterically Potentiate the Function of Human α7-Nicotinic Acetylcholine Receptors Expressed in SH-EP1 Cells
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An Insight into the Structural Requirements and Pharmacophore Identification of Carbonic Anhydrase Inhibitors to Combat Oxidative Stress at High Altitudes: An In-Silico Approach
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Probabilistic Modelling of the Food Matrix Effects on Curcuminoid’s In Vitro Oral Bioaccessibility
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A Novel Chemometric Method for the Prediction of Human Oral Bioavailability
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Improving the Accuracy of Permeability Data to Gain Predictive Power: Assessing Sources of Variability in Assays Using Cell Monolayers
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Modeling Chemical Interaction Profiles: II. Molecular Docking, Spectral Data-Activity Relationship, and Structure-Activity Relationship Models for Potent and Weak Inhibitors of Cytochrome P450 CYP3A4 Isozyme
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Design, Synthesis, Molecular Docking, and Biological Evaluation of Pyrazole Hybrid Chalcone Conjugates as Potential Anticancer Agents and Tubulin Polymerization Inhibitors
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Human Oral Bioavailability Prediction of Four Kinds of Drugs
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Human Oral Bioavailability Prediction of Four Kinds of Drugs
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Synthesis, Molecular Properties and MIC Studies of D-Ring Chalcone Derivatives of 20-Keto Pregnenolone
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A prediction model for oral bioavailability of drugs using physicochemical properties by support vector machine
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In silico absorption, distribution, metabolism and excretion
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The Central Role Of Chemistry In ‘Quality By Design’ Approaches To Drug Development
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OmicsMiner: A Biological Data Mining Framework
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Unravelling the Potential of Trisubstituted Imidazole Derivatives to Combat Hyperglycemia: An In vitro and In silico Approach
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ADME Profiling in Drug Discovery and a New Path Paved on Silica
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Chemical constituents of fan-si abutilon indicum stems
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Classification of oral bioavailability of drugs by machine learning approaches: a comparative study.
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Additional file 1 of HobPre: accurate prediction of human oral bioavailability for small molecules
Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.