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A genetic algorithm for flexible molecular overlay and pharmacophore elucidation
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Synthesis, anti-inflammatory screening, molecular docking, and COX-1,2/-5-LOX inhibition profile of some novel quinoline derivatives
inferred← citeshttps://doi.org/10.1016/j.bioorg.2019.03.018openalex-snapshot
Synthesis, modeling and biological evaluation of some pyrazolo[3,4-d]pyrimidinones and pyrazolo[4,3-e][1,2,4]triazolo[4,3-a]pyrimidinones as anti-inflammatory agents
inferred← citeshttps://doi.org/10.1016/j.bioorg.2021.104767openalex-snapshot
Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.10.035openalex-snapshot
Synthesis and biological activity of novel 4,4-difluorobenzazepine derivatives as non-peptide antagonists of the arginine vasopressin V1A receptor
inferred← citeshttps://doi.org/10.1016/j.bmc.2006.03.021openalex-snapshot
Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.bmc.2009.05.060openalex-snapshot
Structure-based shape pharmacophore modeling for the discovery of novel anesthetic compounds
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.12.025openalex-snapshot
Synthesis and SAR study of new thiazole derivatives as vascular adhesion protein-1 (VAP-1) inhibitors for the treatment of diabetic macular edema
inferred← citeshttps://doi.org/10.1016/j.bmc.2013.02.048openalex-snapshot
Synthesis and SAR study of new thiazole derivatives as vascular adhesion protein-1 (VAP-1) inhibitors for the treatment of diabetic macular edema: Part 2
inferred← citeshttps://doi.org/10.1016/j.bmc.2013.04.011openalex-snapshot
Novel 1H-imidazol-2-amine derivatives as potent and orally active vascular adhesion protein-1 (VAP-1) inhibitors for diabetic macular edema treatment
inferred← citeshttps://doi.org/10.1016/j.bmc.2013.10.003openalex-snapshot
Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.12.024openalex-snapshot
Hydroxylated chalcones with dual properties: Xanthine oxidase inhibitors and radical scavengers
inferred← citeshttps://doi.org/10.1016/j.bmc.2016.10.025openalex-snapshot
Synthesis and structure activity relationships of glycine amide derivatives as novel Vascular Adhesion Protein-1 inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2017.05.059openalex-snapshot
Synthesis and pharmacological evaluation of glycine amide derivatives as novel vascular adhesion protein-1 inhibitors without CYP3A4 and CYP2C19 inhibition
inferred← citeshttps://doi.org/10.1016/j.bmc.2018.03.042openalex-snapshot
Discovery and biological evaluation of novel pyrazolopyridine derivatives as potent and orally available PI3Kδ inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2018.06.012openalex-snapshot
Optimization and in vivo evaluation of pyrazolopyridines as a potent and selective PI3Kδ inhibitor
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.02.001openalex-snapshot
Optimization of 5,6,7,8-tetrahydropyrido[4,3-d]pyrimidines to generate a highly selective PI3Kδ inhibitor
inferred← citeshttps://doi.org/10.1016/j.bmc.2020.115444openalex-snapshot
New acrylamide-sulfisoxazole conjugates as dihydropteroate synthase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2006.01.084openalex-snapshot
Ketopiperazine-based renin inhibitors: Optimization of the “C” ring
inferred← citeshttps://doi.org/10.1016/j.bmcl.2006.09.037openalex-snapshot
Improved 3D-QSAR CoMFA of the dopamine transporter blockers with multiple conformations using the genetic algorithm
inferred← citeshttps://doi.org/10.1016/j.bmcl.2007.03.053openalex-snapshot
Ligand based virtual screening and biological evaluation of inhibitors of chorismate mutase (Rv1885c) from Mycobacterium tuberculosis H37Rv
inferred← citeshttps://doi.org/10.1016/j.bmcl.2007.04.052openalex-snapshot
Discovery of 6-ethyl-2,4-diaminopyrimidine-based small molecule renin inhibitors
inferred← citeshttps://doi.org/10.1016/j.chphi.2025.100824openalex-snapshot
Pharmacophore-based approach for the identification of prospective UDP-2,3-diacylglucosamine hydrolase (LpxH) inhibitor from natural product database against Salmonella Typhi
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2017.10.005openalex-snapshot
3D-QSAR studies on indole and 7-azoindole derivatives as ROCK-2 inhibitors: An integrative computational approach
inferred← citeshttps://doi.org/10.1016/j.ddtec.2010.12.002openalex-snapshot
History of 3D pharmacophore searching: commercial, academic and open-source tools
inferred← citeshttps://doi.org/10.1016/j.drudis.2007.09.007openalex-snapshot
Molecule-pharmacophore superpositioning and pattern matching in computational drug design
inferred← citeshttps://doi.org/10.1016/j.drudis.2010.03.013openalex-snapshot
Pharmacophore modeling and applications in drug discovery: challenges and recent advances
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.11.010openalex-snapshot
3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods
inferred← citeshttps://doi.org/10.1016/j.ejmech.2015.04.032openalex-snapshot
Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.06.051openalex-snapshot
Synthesis, in vitro biological evaluation and in silico studies of certain arylnicotinic acids conjugated with aryl (thio)semicarbazides as a novel class of anti-leishmanial agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.116184openalex-snapshot
Fluorescence theranostic PROTACs for real-time visualization of ERα degradation
inferred← citeshttps://doi.org/10.1016/j.ejps.2005.09.013openalex-snapshot
Computational approaches to modeling drug transporters
inferred← citeshttps://doi.org/10.1016/j.jmgm.2004.04.004openalex-snapshot
Alignment of three-dimensional molecules using an image recognition algorithm
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.06.003openalex-snapshot
Pharmacophore mapping of arylbenzothiophene derivatives for MCF cell inhibition using classical and 3D space modeling approaches
inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.04.003openalex-snapshot
Pharao: Pharmacophore alignment and optimization
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.02.004openalex-snapshot
Identification of potent urease inhibitors via ligand- and structure-based virtual screening and in vitro assays
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.07.007openalex-snapshot
Hierarchical virtual screening approaches in small molecule drug discovery
inferred← citeshttps://doi.org/10.1016/s0065-7743(03)38031-5openalex-snapshot
Chppter 30. Recent advances in virtual ligand screening
inferred← citeshttps://doi.org/10.1016/s0070-2153(07)80004-4openalex-snapshot
Organic Anion‐Transporting Polypeptides at the Blood–Brain and Blood–Cerebrospinal Fluid Barriers
inferred← citeshttps://doi.org/10.1016/s0076-6879(09)67012-9openalex-snapshot
The Basic Concepts of Molecular Modeling
inferred← citeshttps://doi.org/10.1016/s0922-3487(03)23004-5openalex-snapshot
Genetic algorithms in molecular modelling: a review
inferred← citeshttps://doi.org/10.1016/s0960-894x(00)00474-1openalex-snapshot
Synthesis and estrogen receptor binding affinities of novel pyrrolo[2,1,5-cd]indolizine derivatives
inferred← citeshttps://doi.org/10.1016/s0960-894x(02)00612-1openalex-snapshot
Targeting thrombin and factor VIIa: design, synthesis, and inhibitory activity of functionally relevant indolizidinones
inferred← citeshttps://doi.org/10.1016/s0960-894x(99)00699-xopenalex-snapshot
Design and biological evaluation of non-peptide analogues of omega-conotoxin MVIIA
inferred← citeshttps://doi.org/10.1016/s0968-0896(02)00215-8openalex-snapshot
Tetrahydroisoquinoline-3-carboxylate based matrix-metalloproteinase inhibitors: design, synthesis and structure–activity relationship
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00042-5openalex-snapshot
Single-coordinate-driving method for molecular docking: application to modeling of guest inclusion in cyclodextrin
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00068-1openalex-snapshot
A widely applicable set of descriptors
inferred← citeshttps://doi.org/10.1016/s1093-3263(97)00003-xopenalex-snapshot
A molecular field-based similarity approach to pharmacophoric pattern recognition
inferred← citeshttps://doi.org/10.1016/s1093-3263(97)00080-6openalex-snapshot
Using a Genetic Algorithm to Identify Common Structural Features in Sets of Ligands
inferred← citeshttps://doi.org/10.1016/s1359-6446(04)02939-3openalex-snapshot
Novel technologies for virtual screening
inferred← citeshttps://doi.org/10.1016/s1359-6446(96)10045-3openalex-snapshot
Evolutionary and genetic methods in drug design
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.2c00275openalex-snapshot
ZIM, a Norbornene Derived from 4-Aminoantipyrine, Induces DNA Damage and Cell Death but in Association Reduces the Effect of Commercial Chemotherapeutics
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00115openalex-snapshot
Structure- and Ligand-Based Virtual Screening on DUD-E+: Performance Dependence on Approximations to the Binding Pocket
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00150openalex-snapshot
Identification of Novel Inhibitors of Mycobacterium tuberculosis PknG Using Pharmacophore Based Virtual Screening, Docking, Molecular Dynamics Simulation, and Their Biological Evaluation
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00475openalex-snapshot
pROC-Chemotype Plots Enhance the Interpretability of Benchmarking Results in Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acsinfecdis.4c00553openalex-snapshot
High Affinity Inhibitors of the Macrophage Infectivity Potentiator Protein from Trypanosoma cruzi, Burkholderia pseudomallei, and Legionella pneumophila─A Comparison
inferred← citeshttps://doi.org/10.1021/acsomega.1c07144openalex-snapshot
ELIXIR-A: An Interactive Visualization Tool for Multi-Target Pharmacophore Refinement
inferred← citeshttps://doi.org/10.1021/bi962250ropenalex-snapshot
Refinement of the NMR Solution Structure of the γ-Carboxyglutamic Acid Domain of Coagulation Factor IX Using Molecular Dynamics Simulation with Initial Ca2+ Positions Determined by a Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/ci025570sopenalex-snapshot
3D QSAR Investigations on Antimalarial Naphthylisoquinoline Alkaloids by Comparative Molecular Similarity Indices Analysis (CoMSIA), Based on Different Alignment Approaches
inferred← citeshttps://doi.org/10.1021/ci034129eopenalex-snapshot
Using Ensembles to Classify Compounds for Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci049731zopenalex-snapshot
Comparison of Conformational Analysis Techniques To Generate Pharmacophore Hypotheses Using Catalyst
inferred← citeshttps://doi.org/10.1021/ci049822wopenalex-snapshot
Generalization of a Targeted Library Design Protocol: Application to 5-HT7 Receptor Ligands
inferred← citeshttps://doi.org/10.1021/ci049970mopenalex-snapshot
Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations
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