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Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set
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Structure-Based Fragment Hopping for Lead Optimization Using Predocked Fragment Database
inferred← citeshttps://doi.org/10.1021/ci200240eopenalex-snapshot
Virtual Libraries of Tetrapyrrole Macrocycles. Combinatorics, Isomers, Product Distributions, and Data Mining
inferred← citeshttps://doi.org/10.1021/ci200521kopenalex-snapshot
The Hydrogen Bond Environments of 1 H -Tetrazole and Tetrazolate Rings: The Structural Basis for Tetrazole–Carboxylic Acid Bioisosterism
inferred← citeshttps://doi.org/10.1021/ci400175fopenalex-snapshot
Enumeration of Virtual Libraries of Combinatorial Modular Macrocyclic (Bracelet, Necklace) Architectures and Their Linear Counterparts
inferred← citeshttps://doi.org/10.1021/ci400235uopenalex-snapshot
Characterization of Heterocyclic Rings through Quantum Chemical Topology
inferred← citeshttps://doi.org/10.1021/ci400432aopenalex-snapshot
Exploring the Biologically Relevant Chemical Space for Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci600395uopenalex-snapshot
A Database of Historically-Observed Chemical Replacements
inferred← citeshttps://doi.org/10.1021/ci600404qopenalex-snapshot
Identification of Potential Small Molecule Peptidomimetics Similar to Motifs in Proteins
inferred← citeshttps://doi.org/10.1021/ci600423uopenalex-snapshot
Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci700120vopenalex-snapshot
MolDiA: A Novel Molecular Diversity Analysis Tool. 1. Principles and Architecture
inferred← citeshttps://doi.org/10.1021/ci700286xopenalex-snapshot
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries
inferred← citeshttps://doi.org/10.1021/ci700351yopenalex-snapshot
Gradual in Silico Filtering for Druglike Substances
inferred← citeshttps://doi.org/10.1021/ci700424bopenalex-snapshot
Fragment-Based de Novo Ligand Design by Multiobjective Evolutionary Optimization
inferred← citeshttps://doi.org/10.1021/ci800148zopenalex-snapshot
Can Descriptors of the Electron Density Distribution Help To Distinguish Functional Groups?
inferred← citeshttps://doi.org/10.1021/ci800272aopenalex-snapshot
Searching Fragment Spaces with Feature Trees
inferred← citeshttps://doi.org/10.1021/ci8003418openalex-snapshot
Bioisosteric Similarity of Molecules Based on Structural Alignment and Observed Chemical Replacements in Drugs
inferred← citeshttps://doi.org/10.1021/cn3000422openalex-snapshot
Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database
inferred← citeshttps://doi.org/10.1021/cr100233ropenalex-snapshot
Chemistry and Biology Of Multicomponent Reactions
inferred← citeshttps://doi.org/10.1021/ct400706gopenalex-snapshot
Exploring Chemical Space with the Alchemical Derivatives
inferred← citeshttps://doi.org/10.1021/ja0572046openalex-snapshot
Designing Molecules by Optimizing Potentials
inferred← citeshttps://doi.org/10.1021/ja0772041openalex-snapshot
Minimal Pharmacophoric Elements and Fragment Hopping, an Approach Directed at Molecular Diversity and Isozyme Selectivity. Design of Selective Neuronal Nitric Oxide Synthase Inhibitors
inferred← citeshttps://doi.org/10.1021/ja2020313openalex-snapshot
Inverse Design and Synthesis of acac-Coumarin Anchors for Robust TiO2 Sensitization
inferred← citeshttps://doi.org/10.1021/jacs.4c09989openalex-snapshot
Biocatalytic Synthesis of α-Amino Esters via Nitrene C–H Insertion
inferred← citeshttps://doi.org/10.1021/jacs.5c06219openalex-snapshot
Stable and Accurate Orbital-Free Density Functional Theory Powered by Machine Learning
inferred← citeshttps://doi.org/10.1021/jm060217popenalex-snapshot
Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds
inferred← citeshttps://doi.org/10.1021/jm060838iopenalex-snapshot
Automatic and Efficient Decomposition of Two-Dimensional Structures of Small Molecules for Fragment-Based High-Throughput Docking
inferred← citeshttps://doi.org/10.1021/jm501894topenalex-snapshot
Understanding Our Love Affair with p -Chlorophenyl: Present Day Implications from Historical Biases of Reagent Selection
inferred← citeshttps://doi.org/10.1021/jo400101dopenalex-snapshot
Pushing the Boundaries of Intrinsically Stable Radicals: Inverse Design Using the Thiadiazinyl Radical as a Template
inferred← citeshttps://doi.org/10.1038/nchem.217openalex-snapshot
The rise of fragment-based drug discovery
inferred← citeshttps://doi.org/10.1038/nrd.2018.116openalex-snapshot
Expanding the medicinal chemistry synthetic toolbox
inferred← citeshttps://doi.org/10.1038/s41467-021-23165-1openalex-snapshot
Crowdsourced mapping of unexplored target space of kinase inhibitors
inferred← citeshttps://doi.org/10.1038/s41586-019-0917-9openalex-snapshot
Ultra-large library docking for discovering new chemotypes
inferred← citeshttps://doi.org/10.1038/s41586-021-04220-9openalex-snapshot
Synthon-based ligand discovery in virtual libraries of over 11 billion compounds
inferred← citeshttps://doi.org/10.1038/s41597-020-00727-4openalex-snapshot
SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules
inferred← citeshttps://doi.org/10.1038/s41598-022-04967-9openalex-snapshot
Selecting molecules with diverse structures and properties by maximizing submodular functions of descriptors learned with graph neural networks
inferred← citeshttps://doi.org/10.1038/s42004-023-00926-1openalex-snapshot
Deconstructing allostery by computational assessment of the binding determinants of allosteric PTP1B modulators
inferred← citeshttps://doi.org/10.1038/s42004-025-01758-xopenalex-snapshot
Ultra-large library screening with an evolutionary algorithm in Rosetta (REvoLd)
inferred← citeshttps://doi.org/10.1038/s42256-023-00785-4openalex-snapshot
Neural multi-task learning in drug design
inferred← citeshttps://doi.org/10.1039/9781849735377-00302openalex-snapshot
Expanding the Target Space: Druggability Assessments
inferred← citeshttps://doi.org/10.1039/c0md00020eopenalex-snapshot
Chemical space as a source for new drugs
inferred← citeshttps://doi.org/10.1039/c1sc00152copenalex-snapshot
Molecular docking for virtual screening of natural product databases
inferred← citeshttps://doi.org/10.1039/c2cp42623dopenalex-snapshot
Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives
inferred← citeshttps://doi.org/10.1039/c5cp02177dopenalex-snapshot
Smooth heuristic optimization on a complex chemical subspace
inferred← citeshttps://doi.org/10.1039/c5np00029gopenalex-snapshot
Chemical signals in terrestrial vertebrates: search for design features
inferred← citeshttps://doi.org/10.1039/c6cp06187gopenalex-snapshot
Exploring experimental fitness landscapes for chemical synthesis and property optimization
inferred← citeshttps://doi.org/10.1039/c7me00126fopenalex-snapshot
Enriched optimization of molecular properties under constraints: an electrochromic example
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