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Chemical Similarity Using Geometric Atom Pair Descriptors
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Flexibases: A way to enhance the use of molecular docking methods
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Molecular similarity: The introduction of flexible fitting
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Techniques for the calculation of three-dimensional structural similarity using inter-atomic distances
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A fast and efficient method for 2D and 3D molecular shape description
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Similarity and clustering in chemical information systems
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Database searching on the basis of three-dimensional molecular similarity using the SPERM program
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Similarity searching in databases of three-dimensional molecules and macromolecules
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Similarity searching on CAS Registry substances. 1. Global molecular property and generic atom triangle geometric searching
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New method for rapid characterization of molecular shapes: applications in drug design
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CONCORD and CAMBRIDGE: comparison of computer generated chemical structures with x-ray crystallographic data
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Chem-X and CAMBRIDGE. Comparison of computer generated chemical structures with x-ray crystallographic data
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Comparison of conformations of small molecule structures from the Protein Data Bank with those generated by Concord, Cobra, ChemDBS-3D, and Converter and those extracted from the Cambridge Structural Database
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Atom pairs as molecular features in structure-activity studies: definition and applications
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Computer code for producing Eh-pH plots of equilibrium chemical systems
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Topological torsion: a new molecular descriptor for SAR applications. Comparison with other descriptors
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Chemical Similarity Using Physiochemical Property Descriptors
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Efficient discovery of responses of proteins to compounds using active learning
inferred← citeshttps://doi.org/10.1186/1472-6807-8-38openalex-snapshot
Docking of molecules identified in bioactive medicinal plants extracts into the p50 NF-kappaB transcription factor: correlation with inhibition of NF-kappaB/DNA interactions and inhibitory effects on IL-8 gene expression
inferred← citeshttps://doi.org/10.1186/1752-153x-3-s1-p67openalex-snapshot
PhAST: pharmacophore alignment search tool
inferred← citeshttps://doi.org/10.1186/1758-2946-3-50openalex-snapshot
2D-Qsar for 450 types of amino acid induction peptides with a novel substructure pair descriptor having wider scope
inferred← citeshttps://doi.org/10.1186/1758-2946-6-19openalex-snapshot
Condorcet and borda count fusion method for ligand-based virtual screening
inferred← citeshttps://doi.org/10.1186/s12859-015-0776-9openalex-snapshot
PDB-Explorer: a web-based interactive map of the protein data bank in shape space
inferred← citeshttps://doi.org/10.1186/s12859-022-04831-7openalex-snapshot
Does adding the drug–drug similarity to drug–target interaction prediction methods make a noticeable improvement in their efficiency?
inferred← citeshttps://doi.org/10.1186/s13321-014-0051-5openalex-snapshot
Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints
inferred← citeshttps://doi.org/10.1186/s13321-020-0410-3openalex-snapshot
Development of Natural Compound Molecular Fingerprint (NC-MFP) with the Dictionary of Natural Products (DNP) for natural product-based drug development
inferred← citeshttps://doi.org/10.1201/9781482270761-17openalex-snapshot
Relative and Absolute Diversity Analysis of Combinatorial Libraries
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1005335openalex-snapshot
Representing high throughput expression profiles via perturbation barcodes reveals compound targets
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1533175/v1openalex-snapshot
Does adding the drug-drug similarity to drug-target interaction prediction methods make a noticeable improvement in their efficiency?
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1533175/v2openalex-snapshot
Does adding the drug-drug similarity to drug-target interaction prediction methods make a noticeable improvement in their efficiency?
inferred← citeshttps://doi.org/10.3389/fnint.2018.00054openalex-snapshot
The Varieties of the Psychedelic Experience: A Preliminary Study of the Association Between the Reported Subjective Effects and the Binding Affinity Profiles of Substituted Phenethylamines and Tryptamines
inferred← citeshttps://doi.org/10.3389/fphar.2020.606668openalex-snapshot
Improvement of Prediction Performance With Conjoint Molecular Fingerprint in Deep Learning
inferred← citeshttps://doi.org/10.3390/ph16020280openalex-snapshot
In Silico and In Vitro Screening of Serine Racemase Agonist and In Vivo Efficacy on Alzheimer’s Disease Drosophila melanogaster
inferred← citeshttps://doi.org/10.3390/pharmaceutics15010049openalex-snapshot
A Guide to In Silico Drug Design
inferred← citeshttps://doi.org/10.3762/bjoc.20.212openalex-snapshot
Machine learning-guided strategies for reaction conditions design and optimization
inferred← citeshttps://doi.org/10.3844/ajassp.2011.368.373openalex-snapshot
An Enhancement of Bayesian Inference Network for Ligand-Based Virtual Screening using Features Selection
inferred← citeshttps://doi.org/10.4018/978-1-61520-911-8.ch010openalex-snapshot
Virtual Screening Methods Based on Bayesian Statistics
inferred← citeshttps://doi.org/10.4155/fmc.12.126openalex-snapshot
Fingerprint Design And Engineering Strategies: Rationalizing And Improving Similarity Search Performance
inferred← citeshttps://doi.org/10.4208/cicc.2025.153.01openalex-snapshot
Application of Modern Intelligent Algorithms in Retrosynthesis Prediction
inferred← citeshttps://doi.org/10.48550/arxiv.2111.03227openalex-snapshot
SPECTRe: Substructure Processing, Enumeration, and Comparison Tool Resource: An efficient tool to encode all substructures of molecules represented in SMILES
inferred← citeshttps://doi.org/10.5936/csbj.201302002openalex-snapshot
FUSING SIMILARITY RANKINGS IN LIGAND-BASED VIRTUAL SCREENING
inferred← citeshttps://doi.org/10.70675/562e0758zcff7z49c4za806z3dded388daa0openalex-snapshot
Développement d'une plateforme de prédiction in silico des propriétés ADME-Tox
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.