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Do Structurally Similar Molecules Have Similar Biological Activity?
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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inferred← citeshttps://doi.org/10.1007/s10698-020-09380-6openalex-snapshot
The QSAR similarity principle in the deep learning era: Confirmation or revision?
inferred← citeshttps://doi.org/10.1007/s10822-004-6986-2openalex-snapshot
The de novo design of median molecules within a property range of interest
inferred← citeshttps://doi.org/10.1007/s10822-006-9096-5openalex-snapshot
Evaluation of machine-learning methods for ligand-based virtual screening
inferred← citeshttps://doi.org/10.1007/s10822-007-9145-8openalex-snapshot
Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios
inferred← citeshttps://doi.org/10.1007/s10822-008-9253-0openalex-snapshot
Comparison of structure fingerprint and molecular interaction field based methods in explaining biological similarity of small molecules in cell-based screens
inferred← citeshttps://doi.org/10.1007/s10822-008-9255-yopenalex-snapshot
ChemGPS-NPWeb: chemical space navigation online
inferred← citeshttps://doi.org/10.1007/s10822-009-9285-0openalex-snapshot
Analysis and use of fragment-occurrence data in similarity-based virtual screening
inferred← citeshttps://doi.org/10.1007/s10822-010-9330-zopenalex-snapshot
Tautomers and topomers: challenging the uncertainties of direct physicochemical modeling
inferred← citeshttps://doi.org/10.1007/s10822-010-9396-7openalex-snapshot
In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases
inferred← citeshttps://doi.org/10.1007/s10822-011-9416-2openalex-snapshot
Local neighborhood behavior in a combinatorial library context
inferred← citeshttps://doi.org/10.1007/s10822-025-00687-0openalex-snapshot
Design, synthesis, deep learning-guided prediction, and biological evaluation of novel pyridine-thiophene-based imine-benzalacetophenone hybrids as promising antimicrobial agent
inferred← citeshttps://doi.org/10.1007/s10910-010-9745-8openalex-snapshot
Application of Shannon-like diversity measures to cell-based chemistry spaces
inferred← citeshttps://doi.org/10.1007/s10910-013-0302-0openalex-snapshot
The effect of the diversity of molecules in sets and similarity of sets on the quality of prediction in QSAR studies
inferred← citeshttps://doi.org/10.1007/s10989-018-9782-xopenalex-snapshot
Structure-Based Stepwise Screening of PPARγ Antagonists as Potential Competitors with NCOA1 Coactivator Peptide for PPARγ CIS Site
inferred← citeshttps://doi.org/10.1007/s11030-006-2153-0openalex-snapshot
Similarity study of serine proteases inhibitors
inferred← citeshttps://doi.org/10.1007/s11030-006-8697-1openalex-snapshot
Molecular similarity and diversity in chemoinformatics: From theory to applications
inferred← citeshttps://doi.org/10.1007/s11030-006-9039-zopenalex-snapshot
Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance
inferred← citeshttps://doi.org/10.1007/s11030-015-9624-0openalex-snapshot
Discovery of new $${\varvec{Mycobacterium~tuberculosis}}$$ M y c o b a c t e r i u m t u b e r c u l o s i s proteasome inhibitors using a knowledge-based computational screening approach
inferred← citeshttps://doi.org/10.1007/s11030-015-9637-8openalex-snapshot
Erratum to: Discovery of new Mycobacterium tuberculosis proteasome inhibitors using a knowledge-based computational screening approach
inferred← citeshttps://doi.org/10.1007/s11030-021-10250-2openalex-snapshot
QSAR modeling without descriptors using graph convolutional neural networks: the case of mutagenicity prediction
inferred← citeshttps://doi.org/10.1007/s11030-022-10447-zopenalex-snapshot
Creation of targeted compound libraries based on 3D shape recognition
inferred← citeshttps://doi.org/10.1007/s11030-022-10514-5openalex-snapshot
Chemical similarity of molecules with physiological response
inferred← citeshttps://doi.org/10.1007/s11030-026-11682-4openalex-snapshot
A synergistic deep learning and machine learning framework for screening heterocyclic compounds against ALDH1A1
inferred← citeshttps://doi.org/10.1007/s11094-017-1563-xopenalex-snapshot
Web Resources for Discovery and Development of New Medicines
inferred← citeshttps://doi.org/10.1007/s11094-020-02098-xopenalex-snapshot
9,10-Anthraquinone Dithiocarbamates as Potential Pharmaceutical Substances with Pleiotropic Actions: Computerized Prediction of Biological Activity and Experimental Validation
inferred← citeshttps://doi.org/10.1007/s11101-009-9160-6openalex-snapshot
Natural products in modern life science
inferred← citeshttps://doi.org/10.1007/s11164-014-1841-0openalex-snapshot
Synthesis and chemoinformatics analysis of N-aryl-β-alanine derivatives
inferred← citeshttps://doi.org/10.1007/s11172-016-1310-6openalex-snapshot
Online resources for the prediction of biological activity of organic compounds
inferred← citeshttps://doi.org/10.1007/s11172-017-1954-xopenalex-snapshot
Computational platform Way2Drug: from the prediction of biological activity to drug repurposing
inferred← citeshttps://doi.org/10.1007/s40203-025-00397-3openalex-snapshot
Screening of antihyperglycemic and cytotoxic properties of Ficus racemosa L. Fruit extract
inferred← citeshttps://doi.org/10.1007/s40242-013-2384-4openalex-snapshot
Inhibition of CK2 Activity by TCDD via binding to ATP-competitive binding site of catalytic subunit: Insight from computational studies
inferred← citeshttps://doi.org/10.1007/s42250-024-00983-6openalex-snapshot
Review of Contemporary QSAR Study Approach
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00249-2openalex-snapshot
Compound Selection Using Measures of Similarity and Dissimilarity
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00257-1openalex-snapshot
Library Design: Reactant and Product-Based Approaches
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00278-9openalex-snapshot
Biological Fingerprints
inferred← citeshttps://doi.org/10.1016/b978-0-08-051337-9.50007-9openalex-snapshot
Drug Discovery, Design, and Development
inferred← citeshttps://doi.org/10.1016/b978-0-08-099420-8.00003-1openalex-snapshot
Step IIIa: Biological Hit Discovery Through High-Throughput Screening (HTS): Random Approaches and Rational Design
inferred← citeshttps://doi.org/10.1016/b978-0-08-100098-4.00005-3openalex-snapshot
Quantitative Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1016/b978-0-08-100295-7.00009-8openalex-snapshot
Prediction of perception using structure–activity models
inferred← citeshttps://doi.org/10.1016/b978-0-12-382030-3.00002-7openalex-snapshot
Lead Discovery and Lead Modification
inferred← citeshttps://doi.org/10.1016/b978-0-12-394399-6.00016-3openalex-snapshot
From Drug Discovery QSAR to Predictive Materials QSPR
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.02568-3openalex-snapshot
Library Design: Reactant and Product-Based Approaches
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12283-8openalex-snapshot
Drug Repurposing Review
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/b978-0-12-409547-2.12353-4openalex-snapshot
Lessons and Successes in the Use of Molecular Fields
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.14703-1openalex-snapshot
Chemometrics for QSAR Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-12-420172-9.00010-2openalex-snapshot
Regulatory Framework and Guidance to the Evaluation of the Abuse Liability of Drugs in the United States and Europe
inferred← citeshttps://doi.org/10.1016/b978-0-12-801238-3.11522-3openalex-snapshot
Applying Systems Toxicology Methods to Drug Safety
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.20157-xopenalex-snapshot
Small Molecule Drug Design
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.20190-8openalex-snapshot
Fingerprints and Pharmacophores
inferred← citeshttps://doi.org/10.1016/b978-0-12-816125-8.00016-xopenalex-snapshot
In Silico Modeling of FDA-Approved Drugs for Discovery of Anticandida Agents: A Drug-Repurposing Approach
inferred← citeshttps://doi.org/10.1016/b978-0-12-820045-2.00004-0openalex-snapshot
Data types and resources
inferred← citeshttps://doi.org/10.1016/b978-0-12-822249-2.00002-5openalex-snapshot
Approaches using AI in medicinal chemistry
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00011-4openalex-snapshot
Modern Tools and Techniques in Computer-Aided Drug Design
inferred← citeshttps://doi.org/10.1016/b978-0-323-95927-8.00017-7openalex-snapshot
Modeling cannabis and Catha edulis bioactives and derivatives: insights from computational and theoretical predictions
inferred← citeshttps://doi.org/10.1016/b978-0-443-18638-7.00023-2openalex-snapshot
A systematic chemoinformatic analysis of chemical space, scaffolds and antimicrobial activity of LpxC inhibitors
inferred← citeshttps://doi.org/10.1016/b978-008045382-8.00678-xopenalex-snapshot
Topical Chemical Space Relation to Biological Space
inferred← citeshttps://doi.org/10.1016/bs.apar.2019.12.003openalex-snapshot
A perspective on the discovery of selected compounds with anthelmintic activity against the barber's pole worm—Where to from here?
inferred← citeshttps://doi.org/10.1016/bs.armc.2022.09.002openalex-snapshot
Using filters in virtual screening: A comprehensive guide to minimize errors and maximize efficiency
inferred← citeshttps://doi.org/10.1016/bs.pmch.2017.12.003openalex-snapshot
Big Data in Drug Discovery
inferred← citeshttps://doi.org/10.1016/c2014-1-02188-6openalex-snapshot
Comprehensive Medicinal Chemistry III
inferred← citeshttps://doi.org/10.1016/j.aca.2009.04.019openalex-snapshot
Global, local and novel consensus quantitative structure-activity relationship studies of 4-(Phenylaminomethylene) isoquinoline-1, 3 (2H, 4H)-diones as potent inhibitors of the cyclin-dependent kinase 4
inferred← citeshttps://doi.org/10.1016/j.ajpath.2014.04.002openalex-snapshot
Identification and Characterization of a Novel Small-Molecule Inhibitor of β-Catenin Signaling
inferred← citeshttps://doi.org/10.1016/j.aquatox.2016.09.006openalex-snapshot
A Bayesian network model for predicting aquatic toxicity mode of action using two dimensional theoretical molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.aquatox.2020.105475openalex-snapshot
High sensitivity of rat cardiomyoblast H9c2(2-1) cells to Gambierdiscus toxic compounds
inferred← citeshttps://doi.org/10.1016/j.atmosenv.2010.05.021openalex-snapshot
Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method
inferred← citeshttps://doi.org/10.1016/j.bbrc.2020.06.123openalex-snapshot
Pharmacological profile of natural and synthetic compounds with rigid adamantane-based scaffolds as potential agents for the treatment of neurodegenerative diseases
inferred← citeshttps://doi.org/10.1016/j.bcp.2006.10.005openalex-snapshot
Data mining of NCI's anticancer screening database reveals mitochondrial complex I inhibitors cytotoxic to leukemia cell lines
inferred← citeshttps://doi.org/10.1016/j.bcp.2016.01.008openalex-snapshot
Novel non-peptide small molecules preventing IKKβ/NEMO association inhibit NF-κB activation in LPS-stimulated J774 macrophages
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