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Model-Free Drug-Likeness from Fragments
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Selection criteria for drug‐like compounds
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Drugs and Drug-Like Compounds: Discriminating Approved Pharmaceuticals from Screening-Library Compounds
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Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data
inferredcites →https://doi.org/10.1016/s0169-409x(02)00003-0openalex-snapshot
Prediction of ‘drug-likeness’
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Toward Designing Drug-Like Libraries: A Novel Computational Approach for Prediction of Drug Feasibility of Compounds
inferredcites →https://doi.org/10.1021/ci049737oopenalex-snapshot
Classifying ‘Drug-likeness' with Kernel-Based Learning Methods
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/ci6003493openalex-snapshot
Measuring CAMD Technique Performance. 2. How “Druglike” Are Drugs? Implications of Random Test Set Selection Exemplified Using Druglikeness Classification Models
inferredcites →https://doi.org/10.1021/ci700107yopenalex-snapshot
A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification
inferredcites →https://doi.org/10.1021/ci700351yopenalex-snapshot
Gradual in Silico Filtering for Druglike Substances
inferredcites →https://doi.org/10.1021/ci9004354openalex-snapshot
Predicting Oral Druglikeness by Iterative Stochastic Elimination
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/jm011027bopenalex-snapshot
Descriptors, Physical Properties, and Drug-Likeness
inferredcites →https://doi.org/10.1021/jm015507eopenalex-snapshot
Simple Selection Criteria for Drug-like Chemical Matter
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/10.1021/js9804011openalex-snapshot
Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption
inferredcites →https://doi.org/10.1021/js980402topenalex-snapshot
Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration
inferredcites →https://doi.org/10.1023/a:1008130001697openalex-snapshot
Property distribution of drug-related chemical databases*
inferredcites →https://doi.org/10.1023/a:1009715923555openalex-snapshot
A Tutorial on Support Vector Machines for Pattern Recognition
inferredcites →https://doi.org/10.1039/b409865jopenalex-snapshot
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Will Artificial Intelligence for Drug Discovery Impact Clinical Pharmacology?
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Iterative Stochastic Elimination for Solving Complex Combinatorial Problems in Drug Discovery
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How to Prepare a Compound Collection Prior to Virtual Screening
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Compound Collection Preparation for Virtual Screening
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Hierarchy of Descriptors: From Topology to Bio-descriptors
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Sodium lignosulfonate inhibits multiple virulent proteins of human fungal pathogen Candida albicans
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Predicting Target and Chemical Druggability
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Compound Properties and their Influence on Drug Quality
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Predicting target and chemical druggability
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The Signature Molecular Descriptor in Molecular Design
inferred← citeshttps://doi.org/10.1016/b978-1-68108-198-4.50010-2openalex-snapshot
Mathematical (Structural) Descriptors in QSAR: Applications in Drug Design and Environmental Toxicology
inferred← citeshttps://doi.org/10.1016/j.drudis.2019.10.014openalex-snapshot
A drug-likeness toolbox facilitates ADMET study in drug discovery
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2017.09.102openalex-snapshot
Deciphering the role of Sodium Lignosulfonate against Candida spp. as persuasive anticandidal agent
inferred← citeshttps://doi.org/10.1016/j.phrs.2015.11.015openalex-snapshot
Drug-symptom networking: Linking drug-likeness screening to drug discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c03088openalex-snapshot
Temporally Validated Models for Target “Tclin-likeness”
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c01339openalex-snapshot
Deciphering Nonbioavailable Substructures Improves the Bioavailability of Antidepressants by Serotonin Transporter
inferred← citeshttps://doi.org/10.1021/ci1002087openalex-snapshot
Natural Product-Like Virtual Libraries: Recursive Atom-Based Enumeration
inferred← citeshttps://doi.org/10.1021/ci200472sopenalex-snapshot
Improving Classical Substructure-Based Virtual Screening to Handle Extrapolation Challenges
inferred← citeshttps://doi.org/10.1021/cn200100hopenalex-snapshot
Knowledge-Based, Central Nervous System (CNS) Lead Selection and Lead Optimization for CNS Drug Discovery
inferred← citeshttps://doi.org/10.1021/mp200093zopenalex-snapshot
The Subcellular Distribution of Small Molecules: A Meta-Analysis
inferred← citeshttps://doi.org/10.1039/d2cs00948jopenalex-snapshot
Surely you are joking, Mr Docking!
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Spirocyclic Hybrids of Nortropane and 1,3-Oxazinan-2-one Fragments
inferred← citeshttps://doi.org/10.1080/1062936x.2017.1327459openalex-snapshot
In silico estimation of basic activity-relevant parameters for a set of drug absorption promoters
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Design and synthesis of some new benzoylthioureido benzenesulfonamide derivatives and their analogues as carbonic anhydrase inhibitors
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Finding novel pharmaceuticals in the systems biology era using multiple effective drug targets, phenotypic screening and knowledge of transporters: where drug discovery went wrong and how to fix it
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Quantitative estimation of pesticide-likeness for agrochemical discovery
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Análise farmacológica e toxicológica de dois enantiômeros derivados do monoterpeno citronelal: Uma abordagem in sílico
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Análise da atividade farmacológica e toxicológica do monoterpeno relacionado à Odontologia: estudo in silico
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Privileged Structures - Dream or Reality: Preferential Organization of Azanaphthalene Scaffold
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Probing a Chemical Space for Fragmental Topology-Activity Landscapes (FRAGTAL): Application for Diketo Acid and Catechol HIV Integrase Inhibitor Offspring Fragments
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Revolutionizing Medical Practice: The Impact of Artificial Intelligence (AI) on Healthcare
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Avaliação da toxicidade in silico do monoterpeno ascaridol
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In Silico Pharmacological Prediction of Substituted Aminonitriles
inferred← citeshttps://doi.org/10.34133/hds.0098openalex-snapshot
Current Trends and Challenges in Drug-Likeness Prediction: Are They Generalizable and Interpretable?
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