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Structure searching in chemical databases by direct lookup methods

https://doi.org/10.1021/ci00014a004
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What points at this work

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

inferred← citeshttps://doi.org/10.1002/0470845015.csa027openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/0471238961.0914061502011803.a01openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/0471266949.bmc009openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jmr.300080503openalex-snapshot
Searching for pharmacophoric patterns in databases of three‐dimensional chemical structures
inferred← citeshttps://doi.org/10.1002/wcms.36openalex-snapshot
Representation of chemical structures
inferred← citeshttps://doi.org/10.1007/978-1-62703-050-2_8openalex-snapshot
Chemical Structure Representations and Applications in Computational Toxicity
inferred← citeshttps://doi.org/10.1007/978-3-642-35326-0_25openalex-snapshot
LWDOSM: Language for Writing Descriptors of Outline Shape of Molecules
inferred← citeshttps://doi.org/10.1007/s11030-021-10266-8openalex-snapshot
AI in drug development: a multidisciplinary perspective
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00262-5openalex-snapshot
Virtual Screening
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12345-5openalex-snapshot
Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
inferred← citeshttps://doi.org/10.1016/j.drudis.2022.103356openalex-snapshot
Concepts and applications of chemical fingerprint for hit and lead screening
inferred← citeshttps://doi.org/10.1016/j.ejpb.2011.01.023openalex-snapshot
Volume to dissolve applied dose (VDAD) and apparent dissolution rate (ADR): Tools to predict in vivo bioavailability from orally applied drug suspensions
inferred← citeshttps://doi.org/10.1016/j.ejpb.2016.03.001openalex-snapshot
Predicting biopharmaceutical performance of oral drug candidates – Extending the volume to dissolve applied dose concept
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00193openalex-snapshot
Impact of Chemist-In-The-Loop Molecular Representations on Machine Learning Outcomes
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c00385openalex-snapshot
Learning Molecular Representations for Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/ci010132ropenalex-snapshot
Reoptimization of MDL Keys for Use in Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci060016uopenalex-snapshot
Chemoinformatics: Past, Present, and Future†
inferred← citeshttps://doi.org/10.1021/ci100050topenalex-snapshot
Extended-Connectivity Fingerprints
inferred← citeshttps://doi.org/10.1021/ci2001988openalex-snapshot
Self-Contained Sequence Representation: Bridging the Gap between Bioinformatics and Cheminformatics
inferred← citeshttps://doi.org/10.1021/ci960088topenalex-snapshot
Managing the Combinatorial Explosion
inferred← citeshttps://doi.org/10.1039/d1sc04471kopenalex-snapshot
Natural product drug discovery in the artificial intelligence era
inferred← citeshttps://doi.org/10.1039/d5cs00053jopenalex-snapshot
Accelerating battery innovation: AI-powered molecular discovery
inferred← citeshttps://doi.org/10.1063/12.0000811openalex-snapshot
Prediction of thermal decomposition temperatures using statistical methods
inferred← citeshttps://doi.org/10.1080/07391102.2023.2216295openalex-snapshot
Artifical intelligence: a virtual chemist for natural product drug discovery
inferred← citeshttps://doi.org/10.1109/tnnls.2022.3165618openalex-snapshot
Explaining Deep Graph Networks via Input Perturbation
inferred← citeshttps://doi.org/10.1155/2014/286974openalex-snapshot
A New Graph-Based Molecular Descriptor Using the Canonical Representation of the Molecule
inferred← citeshttps://doi.org/10.1201/9780203913390.ch19openalex-snapshot
Substructure and Maximal Common Substructure Searching
inferred← citeshttps://doi.org/10.3390/molecules23040954openalex-snapshot
Computational Prediction and Analysis of Associations between Small Molecules and Binding-Associated S-Nitrosylation Sites
inferred← citeshttps://doi.org/10.3934/mbe.2024130openalex-snapshot
A GraphSAGE-based model with fingerprints only to predict drug-drug interactions
inferred← citeshttps://doi.org/10.4018/979-8-3693-6270-9.ch011openalex-snapshot
Cognizing Nature
inferred← citeshttps://doi.org/10.4155/ppa.12.30openalex-snapshot
Chemical Structure Searching: Taking It to the Next Level
inferred← citeshttps://doi.org/10.48550/arxiv.2010.01118openalex-snapshot
Gaussian Process Molecule Property Prediction with FlowMO
inferred← citeshttps://doi.org/10.70675/562e0758zcff7z49c4za806z3dded388daa0openalex-snapshot
Développement d'une plateforme de prédiction in silico des propriétés ADME-Tox
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