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Atom Type Preferences, Structural Diversity, and Property Profiles of Known Drugs, Leads, and Nondrugs: A Comparative Assessment

https://doi.org/10.1021/co2000168

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity

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Impact of descriptor vector scaling on the classification of drugs and nondrugs with artificial neural networks

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Lead-like, drug-like or “Pub-like”: how different are they?

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Epik: a software program for pK a prediction and protonation state generation for drug-like molecules

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Mapping the binding site of the nucleoside transporter protein: a 3D-QSAR study

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Molecular diversity in the context of leadlikeness: compound properties that enable effective biochemical screening

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Proteomics and genomics: perspectives on drug and target discovery

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Knowledge-based chemoinformatic approaches to drug discovery

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

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Reactive compounds and in vitro false positives in HTS

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Recognizing molecules with drug-like properties

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A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases

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Toward Designing Drug-Like Libraries: A Novel Computational Approach for Prediction of Drug Feasibility of Compounds

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Drug-like Index: A New Approach To Measure Drug-like Compounds and Their Diversity

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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

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Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions

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Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics

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Reoptimization of MDL Keys for Use in Drug Discovery

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Is There a Difference between Leads and Drugs? A Historical Perspective

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Drugs and Nondrugs: An Effective Discrimination with Topological Methods and Artificial Neural Networks

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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

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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

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Analysis of the Calculated Physicochemical Properties of Respiratory Drugs: Can We Design for Inhaled Drugs Yet?

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FOG: Fragment Optimized Growth Algorithm for the de Novo Generation of Molecules Occupying Druglike Chemical Space

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Prediction of Solvation Free Energies of Small Organic Molecules: Additive-Constitutive Models Based on Molecular Fingerprints and Atomic Constants

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Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features

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Prediction of Physicochemical Parameters by Atomic Contributions

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Prediction of Drug Absorption Using Multivariate Statistics

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Analysis of the in vitro antiviral activity of certain ribonucleosides against parainfluenza virus using a novel computer aided receptor modeling procedure

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A Comparison of Physiochemical Property Profiles of Development and Marketed Oral Drugs

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An Approach to Rapid Estimation of Relative Binding Affinities of Enzyme Inhibitors: Application to Peptidomimetic Inhibitors of the Human Immunodeficiency Virus Type 1 Protease

inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot

The Properties of Known Drugs. 1. Molecular Frameworks

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Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?

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A Scoring Scheme for Discriminating between Drugs and Nondrugs

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Properties of Known Drugs. 2. Side Chains

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Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods

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Nature Reviews Drug Discovery

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The influence of drug-like concepts on decision-making in medicinal chemistry

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Structural mimicry of adenosine by the antitumor agents 4-methoxy- and 4-amino-8-(beta-D-ribofuranosylamino)pyrimido[5,4-d]pyrimidine as viewed by a molecular modeling method.

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DrugBank: a comprehensive resource for in silico drug discovery and exploration

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Recent Advances in the Assessment of Druglikeness Using 2D-Structural Descriptors

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