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Measuring CAMD Technique Performance. 2. How “Druglike” Are Drugs? Implications of Random Test Set Selection Exemplified Using Druglikeness Classification Models
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/3527603743.ch9openalex-snapshot
WOMBAT: World of Molecular Bioactivity
inferredcites →https://doi.org/10.1002/med.10041openalex-snapshot
Selection criteria for drug‐like compounds
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The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models
inferredcites →https://doi.org/10.1016/j.bmc.2005.01.061openalex-snapshot
In silico ADME modelling: prediction models for blood–brain barrier permeation using a systematic variable selection method
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
inferredcites →https://doi.org/10.1021/ci010385kopenalex-snapshot
An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design
inferredcites →https://doi.org/10.1021/ci034043lopenalex-snapshot
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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Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification
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Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
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Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features
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Detailed Analysis of Scoring Functions for Virtual Screening
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Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
inferredcites →https://doi.org/10.1021/jm0603825openalex-snapshot
Dependence of Molecular Properties on Proteomic Family for Marketed Oral Drugs
inferredcites →https://doi.org/10.1021/jm970086fopenalex-snapshot
N-(Benzyloxycarbonyl)glycine Esters and Amides as New Anticonvulsants
inferredcites →https://doi.org/10.1021/jm970666copenalex-snapshot
Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?
inferredcites →https://doi.org/10.1021/jm9706776openalex-snapshot
A Scoring Scheme for Discriminating between Drugs and Nondrugs
inferredcites →https://doi.org/10.2174/1386207013330850openalex-snapshot
Prediction of Intestinal Absorption and Blood-Brain Barrier Penetration by Computational Methods
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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In vivo, in vitro and in silico methods for small molecule transfer across the BBB
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Challenging Reverse Screening: A Benchmark Study for Comprehensive Evaluation
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Predicting Crystallisability of Organic Molecules Using Statistical Modelling Techniques
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An integrated drug-likeness study for bicyclic privileged structures: from physicochemical properties to in vitro ADME properties
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Compound Properties and their Influence on Drug Quality
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Recent advances in the discovery and development of protein- protein interaction modulators by virtual screening
inferred← citeshttps://doi.org/10.1016/j.addr.2015.01.009openalex-snapshot
The application of in silico drug-likeness predictions in pharmaceutical research
inferred← citeshttps://doi.org/10.1016/j.drudis.2007.11.007openalex-snapshot
Assessing drug-likeness – what are we missing?
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.12.019openalex-snapshot
First protein drug target’s appraisal of lead-likeness descriptors to unfold the intervening chemical space
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Computational Study Exploring the Interaction Mechanism of Benzimidazole Derivatives as Potent Cattle Bovine Viral Diarrhea Virus Inhibitors
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Model-Free Drug-Likeness from Fragments
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Natural Product-Like Virtual Libraries: Recursive Atom-Based Enumeration
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DEKOIS: Demanding Evaluation Kits for Objective in Silico Screening — A Versatile Tool for Benchmarking Docking Programs and Scoring Functions
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Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics
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Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data
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Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
inferred← citeshttps://doi.org/10.1038/nchembio.180openalex-snapshot
Quantifying biogenic bias in screening libraries
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Computer-aided drug design 2005–2007
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A random forest model for predicting the crystallisability of organic molecules
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Profiling the interaction mechanism of indole-based derivatives targeting the HIV-1 gp120 receptor
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A random forest model for predicting crystal packing of olanzapine solvates
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Is learning drugs the same as learning non-drugs?
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A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem
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Molecular Property Filters Describing Pharmacokinetics and Drug Binding
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How Open Data Shapes In Silico Transporter Modeling
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