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Predicting Oral Druglikeness by Iterative Stochastic Elimination

https://doi.org/10.1021/ci9004354
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neural Network
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‘Metabolite-likeness’ as a criterion in the design and selection of pharmaceutical drug libraries
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Prediction of drug solubility from Monte Carlo simulations
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Drug-like properties and the causes of poor solubility and poor permeability
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Progress in predicting human ADME parameters in silico
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Predicting ADME properties in silico: methods and models
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Improving the hit-to-lead process: data-driven assessment of drug-like and lead-like screening hits
inferredcites →https://doi.org/10.1016/s1359644602025722openalex-snapshot
Nonleadlikeness and leadlikeness in biochemical screening
inferredcites →https://doi.org/10.1021/ci000026+openalex-snapshot
Drug-like Index: A New Approach To Measure Drug-like Compounds and Their Diversity
inferredcites →https://doi.org/10.1021/ci0003810openalex-snapshot
Improving the Odds in Discriminating “Drug-like” from “Non Drug-like” Compounds
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Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery
inferredcites →https://doi.org/10.1021/ci010366aopenalex-snapshot
Is There a Difference between Leads and Drugs? A Historical Perspective
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Prediction ofn-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State Indices
inferredcites →https://doi.org/10.1021/ci030298nopenalex-snapshot
ESP: A Method To Predict Toxicity and Pharmacological Properties of Chemicals Using Multiple MCASE Databases
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Development of a Method for Evaluating Drug-Likeness and Ease of Synthesis Using a Data Set in Which Compounds Are Assigned Scores Based on Chemists' Intuition
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Pharmacophore Features Distributions in Different Classes of Compounds
inferredcites →https://doi.org/10.1021/ci0340916openalex-snapshot
Drug Discovery Using Support Vector Machines. The Case Studies of Drug-likeness, Agrochemical-likeness, and Enzyme Inhibition Predictions
inferredcites →https://doi.org/10.1021/ci040023nopenalex-snapshot
Use of Classification Regression Tree in Predicting Oral Absorption in Humans
inferredcites →https://doi.org/10.1021/ci050031jopenalex-snapshot
A New Rapid and Effective Chemistry Space Filter in Recognizing a Druglike Database
inferredcites →https://doi.org/10.1021/ci050459iopenalex-snapshot
A Simple Approach for Indexing the Oral Druglikeness of a Compound: Discriminating Druglike Compounds from Nondruglike Ones
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Separating Drugs from Nondrugs: A Statistical Approach Using Atom Pair Distributions
inferredcites →https://doi.org/10.1021/ci6003515openalex-snapshot
ADME Evaluation in Drug Discovery. 6. Can Oral Bioavailability in Humans Be Effectively Predicted by Simple Molecular Property-Based Rules?
inferredcites →https://doi.org/10.1021/ci700351yopenalex-snapshot
Gradual in Silico Filtering for Druglike Substances
inferredcites →https://doi.org/10.1021/ci800429eopenalex-snapshot
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Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling
inferredcites →https://doi.org/10.1021/ci970117fopenalex-snapshot
Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure
inferredcites →https://doi.org/10.1021/ci980022topenalex-snapshot
QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water−Air Partition Coefficients
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Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure
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Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features
inferredcites →https://doi.org/10.1021/jm0000564openalex-snapshot
QSAR Model for Drug Human Oral Bioavailability
inferredcites →https://doi.org/10.1021/jm000292eopenalex-snapshot
Prediction of Drug Absorption Using Multivariate Statistics
inferredcites →https://doi.org/10.1021/jm0010670openalex-snapshot
Discriminating between Drugs and Nondrugs by Prediction of Activity Spectra for Substances (PASS)
inferredcites →https://doi.org/10.1021/jm015507eopenalex-snapshot
Simple Selection Criteria for Drug-like Chemical Matter
inferredcites →https://doi.org/10.1021/jm020017nopenalex-snapshot
Molecular Properties That Influence the Oral Bioavailability of Drug Candidates
inferredcites →https://doi.org/10.1021/jm020830iopenalex-snapshot
Docking of Flexible Molecules Using Multiscale Ligand Representations
inferredcites →https://doi.org/10.1021/jm020986iopenalex-snapshot
Absorption Classification of Oral Drugs Based on Molecular Surface Properties
inferredcites →https://doi.org/10.1021/jm021053popenalex-snapshot
A Comparison of Physiochemical Property Profiles of Development and Marketed Oral Drugs
inferredcites →https://doi.org/10.1021/jm0492002openalex-snapshot
A Bioavailability Score
inferredcites →https://doi.org/10.1021/jm970666copenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm9706776openalex-snapshot
A Scoring Scheme for Discriminating between Drugs and Nondrugs
inferredcites →https://doi.org/10.1021/jo980046zopenalex-snapshot
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inferredcites →https://doi.org/10.1021/js9901007openalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1008130001697openalex-snapshot
Property distribution of drug-related chemical databases*
inferredcites →https://doi.org/10.1023/a:1008756317345openalex-snapshot
Optimization of the drug-likeness of chemical libraries
inferredcites →https://doi.org/10.1023/a:1020877402759openalex-snapshot
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inferredcites →https://doi.org/10.1038/nrd1032openalex-snapshot
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inferredcites →https://doi.org/10.1038/nrd1156openalex-snapshot
Drug research: myths, hype and reality
inferredcites →https://doi.org/10.1038/nrd2445openalex-snapshot
The influence of drug-like concepts on decision-making in medicinal chemistry
inferredcites →https://doi.org/10.1038/nrd2796openalex-snapshot
The influence of lead discovery strategies on the properties of drug candidates
inferredcites →https://doi.org/10.1039/a604687hopenalex-snapshot
Prediction of water–octanol partition coefficients using theoretical descriptors derived from the molecular surface area and the electrostatic potential
inferredcites →https://doi.org/10.1081/dmr-120028428openalex-snapshot
QSAR of Cytochrome P450
inferredcites →https://doi.org/10.1081/rrs-120026975openalex-snapshot
Tautomerism in Computer‐Aided Drug Design
inferredcites →https://doi.org/10.1093/bioinformatics/bth363openalex-snapshot
BioSilico: an integrated metabolic database system
inferredcites →https://doi.org/10.1517/17425225.3.5.635openalex-snapshot
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inferredcites →https://doi.org/10.2174/0929867043455701openalex-snapshot
Stochastic Algorithm for Kinase Homology Model Construction
inferredcites →https://doi.org/10.2174/0929867305666220319102516openalex-snapshot
Octanol-Water Partition: Searching for Predictive Models
inferredcites →https://doi.org/10.2174/1386207013330896openalex-snapshot
Computational Approaches Towards the Rational Design of Drug-like Compound Libraries
inferredcites →https://doi.org/10.2174/1386207024607392openalex-snapshot
Scalable Methods for the Construction and Analysis of Virtual Combinatorial Libraries
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Rational Principles of Compound Selection for Combinatorial Library Design
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What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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