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GEMDOCK: A generic evolutionary method for molecular docking

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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Predicting structural effects in HIV-1 protease mutant complexes with flexible ligand docking and protein side-chain optimization
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Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking
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Protein docking using spherical polar Fourier correlations
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BiGGER: A new (soft) docking algorithm for predicting protein interactions
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Small Molecule Docking and Scoring
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Flexible ligand docking using a robust evolutionary algorithm
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DARWIN: A program for docking flexible molecules
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Reviews in Computational Chemistry
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EUDOC: a computer program for identification of drug interaction sites in macromolecules and drug leads from chemical databases
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Ligand binding to proteins: The binding landscape model
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Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock
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Principles of docking: An overview of search algorithms and a guide to scoring functions
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ConsDock: A new program for the consensus analysis of protein–ligand interactions
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HIVdb: A Database of the Structures of Human Immunodeficiency Virus Protease
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Structural Analysis of Antibody Specificity
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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
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Knowledge-based scoring function to predict protein-ligand interactions
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FlexE: efficient molecular docking considering protein structure variations
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Flexible ligand docking using a genetic algorithm
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Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4
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A Robust Evolutionary Algorithm for Training Neural Networks
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Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming
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The x-ray crystal structure refinements of normal human transthyretin and the amyloidogenic Val-30–>Met variant to 1.7-A resolution.
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MONTY: a Monte Carlo approach to protein-DNA recognition
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Ligand docking to proteins with discrete side-chain flexibility
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Structures of Aromatic Inhibitors of Influenza Virus Neuraminidase
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inferredcites →https://doi.org/10.1021/bi00399a022openalex-snapshot
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De Novo Design of Enzyme Inhibitors by Monte Carlo Ligand Generation
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A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach
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inferredcites →https://doi.org/10.1023/a:1008189716955openalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1008202821328openalex-snapshot
Differential Evolution – A Simple and Efficient Heuristic for global Optimization over Continuous Spaces
inferredcites →https://doi.org/10.1093/oso/9780195099713.001.0001openalex-snapshot
Evolutionary Algorithms in Theory and Practice
inferredcites →https://doi.org/10.1107/s010876818300275xopenalex-snapshot
The geometry of the reactive site and of the peptide groups in trypsin, trypsinogen and its complexes with inhibitors
inferredcites →https://doi.org/10.1110/ps.4940102openalex-snapshot
GEM: A Gaussian evolutionary method for predicting protein side‐chain conformations
inferredcites →https://doi.org/10.1126/science.257.5073.1078openalex-snapshot
Structure-Based Strategies for Drug Design and Discovery
inferredcites →https://doi.org/10.1146/annurev.biophys.27.1.249openalex-snapshot
INHIBITORS OF HIV-1 PROTEASE: A Major Success of Structure-Assisted Drug Design
inferredcites →https://doi.org/10.1162/10636560152642850openalex-snapshot
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inferredcites →https://doi.org/10.2210/pdb1eta/pdbopenalex-snapshot
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Genetic algorithms in search, optimization, and machine learning

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

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Density functional and molecular docking studies towards investigating the role of single-wall carbon nanotubes as nanocarrier for loading and delivery of pyrazinamide antitubercular drug onto pncA protein
inferred← citeshttps://doi.org/10.1007/s10822-013-9681-3openalex-snapshot
Ab initio study on the noncovalent adsorption of camptothecin anticancer drug onto graphene, defect modified graphene and graphene oxide
inferred← citeshttps://doi.org/10.1007/s10822-019-00239-3openalex-snapshot
The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations
inferred← citeshttps://doi.org/10.1007/s10904-019-01090-7openalex-snapshot
Two New Co(II) Complexes of Picolinate: Synthesis, Crystal Structure, Spectral Characterization, α-Glucosidase İnhibition and TD/DFT Study
inferred← citeshttps://doi.org/10.1007/s10930-015-9611-4openalex-snapshot
Studies on the Molecular Docking and Amino Acid Residues Involving in Recognition of Substrate in Proline Iminopeptidase by Site-Directed Mutagenesis
inferred← citeshttps://doi.org/10.1007/s10967-015-4338-4openalex-snapshot
99mTc-Mesalamine as potential agent for diagnosis and monitoring of ulcerative colitis: labelling, characterisation and biological evaluation
inferred← citeshttps://doi.org/10.1007/s11030-020-10037-xopenalex-snapshot
Novel metal complexes containing 6-methylpyridine-2-carboxylic acid as potent α-glucosidase inhibitor: synthesis, crystal structures, DFT calculations, and molecular docking
inferred← citeshttps://doi.org/10.1007/s11051-018-4362-8openalex-snapshot
Understanding the structure, electronic properties, solubility in water, and protein interactions of three novel nano-devices against ovarian cancer: a computational study
inferred← citeshttps://doi.org/10.1007/s11164-021-04644-yopenalex-snapshot
Synthesis, structural analysis, in vitro antioxidant, antimicrobial activity and molecular docking studies of transition metal complexes derived from Schiff base ligands of 4-(benzyloxy)-2-hydroxybenzaldehyde
inferred← citeshttps://doi.org/10.1007/s11164-022-04731-8openalex-snapshot
Synthesis, spectral studies, in vitro antimicrobial activity and molecular docking studies of organotin(IV) complexes derived from tridentate Schiff base ligands
inferred← citeshttps://doi.org/10.1007/s11164-022-04860-0openalex-snapshot
Development of new tridentate ligands bearing hydrazone motif and their diorganotin(IV) complexes: Synthesis, spectral, antimicrobial and molecular docking studies
inferred← citeshttps://doi.org/10.1007/s11164-022-04948-7openalex-snapshot
Facile synthesis, antimicrobial screening and docking studies of pyrrole-triazole hybrids as potential antimicrobial agents
inferred← citeshttps://doi.org/10.1007/s11164-023-05053-zopenalex-snapshot
New pentacoordinated diorganotin(IV) complexes of o-aminophenol based Schiff base ligands: Synthesis, characterization, antioxidant, antimicrobial and molecular docking studies
inferred← citeshttps://doi.org/10.1007/s11224-020-01633-6openalex-snapshot
A computational molecular docking study of camptothecin similars as inhibitors for topoisomerase 1
inferred← citeshttps://doi.org/10.1007/s11224-021-01871-2openalex-snapshot
In silico docking and ADME study of deketene curcumin derivatives (DKC) as an aromatase inhibitor or antagonist to the estrogen-alpha positive receptor (Erα+): potent application of breast cancer
inferred← citeshttps://doi.org/10.1007/s11224-023-02181-5openalex-snapshot
An original zero-dimensional material: 1, (2-aminoethyl) piperazinuim) tetrabromidomercurate (II) monohydrate, characterization and molecular docking
inferred← citeshttps://doi.org/10.1007/s11224-024-02421-2openalex-snapshot
Analysis on the charge transfer and intermolecular interaction of the synthesized biological molecule bis(benzimidazolium) maleate: a comprehensive DFT approach
inferred← citeshttps://doi.org/10.1007/s11517-023-02893-0openalex-snapshot
Extracting prime protein targets as possible drug candidates: machine learning evaluation
inferred← citeshttps://doi.org/10.1007/s11655-020-3199-zopenalex-snapshot
Network Pharmacology-Based Exploration of Synergistic Mechanism of Guanxin II Formula (冠心II号方) for Coronary Heart Disease
inferred← citeshttps://doi.org/10.1007/s11814-014-0314-xopenalex-snapshot
Green synthesis, biochemical and quantum chemical studies of steroidal oximes
inferred← citeshttps://doi.org/10.1007/s11859-011-0720-4openalex-snapshot
Virtual substrates screening model of triacylglycerol lipase from Bacillus thermocatenulanatus
inferred← citeshttps://doi.org/10.1007/s12010-015-1672-5openalex-snapshot
Virtual Screening and Molecular Dynamics Simulations from a Bank of Molecules of the Amazon Region Against Functional NS3-4A Protease-Helicase Enzyme of Hepatitis C Virus
inferred← citeshttps://doi.org/10.1007/s12010-016-2152-2openalex-snapshot
Lactobacillus plantarum WCFS1 β-Fructosidase: Evidence for an Open Funnel-Like Channel Through the Catalytic Domain with Importance for the Substrate Selectivity
inferred← citeshttps://doi.org/10.1007/s12010-021-03718-2openalex-snapshot
Screening and Identification of Potential iNOS Inhibitors to Curtail Cervical Cancer Progression: an In Silico Drug Repurposing Approach
inferred← citeshttps://doi.org/10.1007/s12010-023-04541-7openalex-snapshot
Entrectinib a Plausible Inhibitor for Osteopontin (SPP1) in Cervical Cancer—Integrated Bioinformatic Approach
inferred← citeshttps://doi.org/10.1007/s12010-023-04608-5openalex-snapshot
Virtual Screening, Molecular Docking, and Dynamic Simulations Revealed TGF-β1 Potential Inhibitors to Curtail Cervical Cancer Progression
inferred← citeshttps://doi.org/10.1007/s12039-008-0063-7openalex-snapshot
Assessing ligand efficiencies using template-based molecular docking and Tabu-clustering on tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepin-2(1H)-one and-thione (TIBO) derivatives as HIV-1RT inhibitors
inferred← citeshttps://doi.org/10.1007/s12275-020-9563-zopenalex-snapshot
User guide for the discovery of potential drugs via protein structure prediction and ligand docking simulation
inferred← citeshttps://doi.org/10.1007/s12291-013-0377-1openalex-snapshot
Delineation of the Structural Elements of Oriental Liver Fluke PLA2 Isoforms for Potent Drug Designing
inferred← citeshttps://doi.org/10.1007/s12539-013-0147-zopenalex-snapshot
Docking and in silico ADMET studies of noraristeromycin, curcumin and its derivatives with Plasmodium falciparum SAH hydrolase: A molecular drug target against malaria
inferred← citeshttps://doi.org/10.1007/s12539-014-0179-zopenalex-snapshot
Inhibition of NarL of Mycobacterium Tuberculosis: an in silico approach
inferred← citeshttps://doi.org/10.1007/s12539-016-0165-8openalex-snapshot
Effect of Solvent Water Molecules on Human Serum Albumin Complex-Docked Paclitaxel by MM-PBSA Method
inferred← citeshttps://doi.org/10.1007/s12539-020-00397-1openalex-snapshot
Network Pharmacology Analysis to Uncover the Potential Mechanisms of Lycium barbarum on Colorectal Cancer
inferred← citeshttps://doi.org/10.1007/s12539-022-00546-8openalex-snapshot
Towards Effective Consensus Scoring in Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1007/s13205-013-0147-zopenalex-snapshot
In silico study on Penicillin derivatives and Cephalosporins for upper respiratory tract bacterial pathogens
inferred← citeshttps://doi.org/10.1007/s13369-018-3573-8openalex-snapshot
Quantum Chemical Calculations, Spectroscopic Studies and Biological Activity of Organic–Inorganic Hybrid Compound (2,2-Dimethylpropane-1,3-diammonium) Tetrachlorozincate(II)
inferred← citeshttps://doi.org/10.1007/s13659-016-0110-xopenalex-snapshot
Acetylcholinesterase and Cytotoxic Activity of Chemical Constituents of Clutia lanceolata Leaves and its Molecular Docking Study
inferred← citeshttps://doi.org/10.1007/s13721-012-0021-7openalex-snapshot
Comparative docking and ADMET study of some curcumin derivatives and herbal congeners targeting β-amyloid
inferred← citeshttps://doi.org/10.1007/s13738-016-0869-zopenalex-snapshot
Pharmacophore interactions analysis and prediction of inhibitory activity of 1,7-diazacarbazoles as checkpoint kinase 1 inhibitors: application of molecular docking, 3D-QSAR and RBF neural network
inferred← citeshttps://doi.org/10.1007/s13738-021-02195-yopenalex-snapshot
Self assembly of a novel Cu(II) complex, (C6H9N2)2[CuCl4]: experimental, computational, and molecular docking survey
inferred← citeshttps://doi.org/10.1007/s13765-016-0148-9openalex-snapshot
Biological features, drug-likeness, pharmacokinetic properties, and docking of 2-arylidenehydrazinyl-4-arylthiazole analogues
inferred← citeshttps://doi.org/10.1007/s40199-019-00256-5openalex-snapshot
Binding of Pb-Melatonin and Pb-(Melatonin-metabolites) complexes with DMT1 and ZIP8: implications for lead detoxification
inferred← citeshttps://doi.org/10.1007/s40203-020-00059-6openalex-snapshot
Molecular docking and pharmacophoric modelling of 1,5-disubstituted tetrazoles as inhibitors of two proteins present in cancer, the ABL and the mutated T315I kinase
inferred← citeshttps://doi.org/10.1007/s40203-026-00761-xopenalex-snapshot
Drug repurposing for psoriasis: virtual screening, molecular dynamics, and ADMET profiling for the identification of potential DHFR inhibitors
inferred← citeshttps://doi.org/10.1007/s42250-023-00620-8openalex-snapshot
Vibrational Spectroscopies, Global Reactivity, Molecular Docking, Thermodynamic Properties and Linear and Nonlinear Optical Parameters of Monohydrate Arsenate Salt of 4-Aminopyridine
inferred← citeshttps://doi.org/10.1007/s42250-025-01309-wopenalex-snapshot
2-((2-Mercaptobenzylidene)amino)pyridin-3-ol Schiff Base Derived Mn(II), Co(II), Ni(II), and Cu(II) Metal Chelates: Synthesis, Antimicrobial, Antioxidant, Thermo-Kinetics, Molecular Docking, and In Silico ADMET Studies
inferred← citeshttps://doi.org/10.1007/s42250-025-01405-xopenalex-snapshot
Synthesis, Molecular Modelling and Biological Evaluation of Novel Benzyloxy Substituted Indolyl Oxoacetamides as Potent Pancreatic Lipase Inhibitors
inferred← citeshttps://doi.org/10.1007/s42250-026-01697-7openalex-snapshot
Fungicide Effect, Electronic Properties and Non Covalent Analysis of 4-methylthiophene-2-carboxamide Molecule Using Ab-initio Calculation
inferred← citeshttps://doi.org/10.1007/s42452-020-2955-1openalex-snapshot
QSAR and molecular docking based design of some indolyl-3-ethanone-α-thioethers derivatives as Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) inhibitors
inferred← citeshttps://doi.org/10.1007/s42452-024-06232-2openalex-snapshot
In silico assessment of antioxidant activity and toxicity profiling of bioactive molecules from Murraya koenigii
inferred← citeshttps://doi.org/10.1016/b978-0-12-800168-4.00010-xopenalex-snapshot
Computational Approaches and Resources in Single Amino Acid Substitutions Analysis Toward Clinical Research
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.20275-6openalex-snapshot
Rational Structure-Based Drug Design
inferred← citeshttps://doi.org/10.1016/b978-0-12-816125-8.00006-7openalex-snapshot
Molecular Docking: A Structure-Based Approach for Drug Repurposing
inferred← citeshttps://doi.org/10.1016/b978-0-12-816125-8.00025-0openalex-snapshot
An Overview of Computational Methods, Tools, Servers, and Databases for Drug Repurposing
inferred← citeshttps://doi.org/10.1016/b978-0-12-819001-2.00013-9openalex-snapshot
In silico bioremediation strategies for removal of environmental pollutants released from paper mills using bacterial ligninolytic enzymes
inferred← citeshttps://doi.org/10.1016/b978-0-12-819497-3.00015-5openalex-snapshot
In silico development of quorum sensing inhibitors
inferred← citeshttps://doi.org/10.1016/b978-0-12-821748-1.00009-9openalex-snapshot
Advances in structure-based drug design
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00024-2openalex-snapshot
Biomolecular Talks—Part 2: Applications and Challenges of Molecular Docking Approaches
inferred← citeshttps://doi.org/10.1016/b978-0-12-824366-4.00015-7openalex-snapshot
Molecular interaction modeling of carbon nanotubes and fullerene toward prioritized targets of SARS-CoV-2 by computer-aided screening and docking studies
inferred← citeshttps://doi.org/10.1016/b978-0-443-15457-7.00005-8openalex-snapshot
Virtual screening and molecular docking for the identification of potential antibreast cancer agents targeting estrogen receptor
inferred← citeshttps://doi.org/10.1016/b978-0-443-33024-7.00013-8openalex-snapshot
Docking in drug discovery: Principles, techniques, and applications
inferred← citeshttps://doi.org/10.1016/j.antiviral.2008.10.006openalex-snapshot
Aurintricarboxylic acid inhibits influenza virus neuraminidase
inferred← citeshttps://doi.org/10.1016/j.antiviral.2023.105653openalex-snapshot
Combining virtual screening with cis-/trans-cleavage enzymatic assays effectively reveals broad-spectrum inhibitors that target the main proteases of SARS-CoV-2 and MERS-CoV
inferred← citeshttps://doi.org/10.1016/j.arabjc.2023.105268openalex-snapshot
New family of tetrazole-pyrazole compounds: Synthesis, characterization, antimicrobial activity and docking study
inferred← citeshttps://doi.org/10.1016/j.artmed.2024.102986openalex-snapshot
A comprehensive survey of drug–target interaction analysis in allopathy and siddha medicine
inferred← citeshttps://doi.org/10.1016/j.asoc.2019.03.044openalex-snapshot
Bio-inspired optimization for the molecular docking problem: State of the art, recent results and perspectives
inferred← citeshttps://doi.org/10.1016/j.bbrc.2020.12.106openalex-snapshot
The inhibitory effects of PGG and EGCG against the SARS-CoV-2 3C-like protease
inferred← citeshttps://doi.org/10.1016/j.bcp.2011.01.009openalex-snapshot
7-Chloro-6-piperidin-1-yl-quinoline-5,8-dione (PT-262), a novel ROCK inhibitor blocks cytoskeleton function and cell migration
inferred← citeshttps://doi.org/10.1016/j.bioorg.2015.01.005openalex-snapshot
2,3-Dihydroquinazolin-4(1H)-one derivatives as potential non-peptidyl inhibitors of cathepsins B and H
inferred← citeshttps://doi.org/10.1016/j.bioorg.2018.12.016openalex-snapshot
Bio-guided search of active indole alkaloids from Tabernaemontana catharinensis: Antitumour activity, toxicity in silico and molecular modelling studies
inferred← citeshttps://doi.org/10.1016/j.bioorg.2021.105049openalex-snapshot
Design, synthesis and biological evaluation of glycolamide, glycinamide, and β-amino carbonyl 1,2,4-triazole derivatives as DPP-4 inhibitors
inferred← citeshttps://doi.org/10.1016/j.bioorg.2026.109966openalex-snapshot
Mushroom-mediated silver nanoparticles from Pleurotus ostreatus as antimicrobial candidates against multidrug-resistant bacteria: Physicochemical, in-silico, cytotoxicity, and immunobiological evaluation
inferred← citeshttps://doi.org/10.1016/j.biopha.2025.118341openalex-snapshot
GKB202 suppresses endothelin-1/ERK signaling in pancreatic cancer cells: Potential implications for circulating tumor cell regulation
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.01.070openalex-snapshot
In silico search for multi-target anti-inflammatories in Chinese herbs and formulas
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.04.020openalex-snapshot
Synthesis and characterization of potent inhibitors of Trypanosoma cruzi dihydrofolate reductase
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.05.009openalex-snapshot
Crystallographic and docking studies of purine nucleoside phosphorylase from Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.01.031openalex-snapshot
Integrated structure-based activity prediction model of benzothiadiazines on various genotypes of HCV NS5b polymerase (1a, 1b and 4) and its application in the discovery of new derivatives
inferred← citeshttps://doi.org/10.1016/j.bmc.2013.11.034openalex-snapshot
Rational design and synthesis of topoisomerase I and II inhibitors based on oleanolic acid moiety for new anti-cancer drugs
inferred← citeshttps://doi.org/10.1016/j.bmc.2014.05.037openalex-snapshot
SAR studies of differently functionalized chalcones based hydrazones and their cyclized derivatives as inhibitors of mammalian cathepsin B and cathepsin H
inferred← citeshttps://doi.org/10.1016/j.bmc.2016.11.005openalex-snapshot
Synthesis, anticancer, and docking studies of salicyl-hydrazone analogues: A novel series of small potent tropomyosin receptor kinase A inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2017.01.014openalex-snapshot
Synthesis of new spirooxindole-pyrrolothiazole derivatives: Anti-cancer activity and molecular docking
inferred← citeshttps://doi.org/10.1016/j.bmc.2017.07.045openalex-snapshot
Facile alkylation of 4-nitrobenzotriazole and its platelet aggregation inhibitory activity
inferred← citeshttps://doi.org/10.1016/j.bmc.2020.115549openalex-snapshot
Synthesis of novel 3,5,6-trisubstituted 2-pyridone derivatives and evaluation for their anti-inflammatory activity
inferred← citeshttps://doi.org/10.1016/j.bmc.2020.115835openalex-snapshot
Efficient synthesis and antitumor evaluation of 4-aminomethyl-N-arylpyrazoles: Discovery of potent and selective agents for ovarian cancer
inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.03.113openalex-snapshot
Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19)
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.08.052openalex-snapshot
Synthesis, characterization and biological evaluation of some novel 2,4-thiazolidinediones as potential cytotoxic, antimicrobial and antihyperglycemic agents
inferred← citeshttps://doi.org/10.1016/j.bmcl.2024.129623openalex-snapshot
Inhibition of dengue viruses by N-methylcytisine thio derivatives through targeting viral envelope protein and NS2B-NS3 protease
inferred← citeshttps://doi.org/10.1016/j.cbi.2014.09.019openalex-snapshot
A flavonoid isolated from Streptomyces sp. (ERINLG-4) induces apoptosis in human lung cancer A549 cells through p53 and cytochrome c release caspase dependant pathway
inferred← citeshttps://doi.org/10.1016/j.cbi.2023.110610openalex-snapshot
Dopaminergic modulation by quercetin: In silico and in vivo evidence using Caenorhabditis elegans as a model
inferred← citeshttps://doi.org/10.1016/j.cdc.2023.101026openalex-snapshot
Pyrazole-tetrazole hybrid compounds: Synthesis, characterization and their biological activities
inferred← citeshttps://doi.org/10.1016/j.chemolab.2005.06.017openalex-snapshot
Tribe-PSO: A novel global optimization algorithm and its application in molecular docking
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2017.07.001openalex-snapshot
Characterization of a polycyclic aromatic ring-hydroxylation dioxygenase from Mycobacterium sp. NJS-P
inferred← citeshttps://doi.org/10.1016/j.commatsci.2018.03.042openalex-snapshot
Intermolecular interactions and molecular docking investigations on 4-methoxybenzaldehyde
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2016.05.003openalex-snapshot
Design, synthesis and computational evaluation of a novel intermediate salt of N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-(trifluoromethyl) benzamide as potential potassium channel blocker in epileptic paroxysmal seizures
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2016.06.006openalex-snapshot
Synthesis, spectroscopic and computational studies of 2-(thiophen-2-yl)-2,3-dihydro-1H-perimidine: An enzymes inhibition study
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2018.01.007openalex-snapshot
DFT/TD-DFT calculations, spectroscopic characterizations (FTIR, NMR, UV–vis), molecular docking and enzyme inhibition study of 7-benzoyloxycoumarin
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2020.107249openalex-snapshot
Refined pharmacophore features for virtual screening of human thromboxane A2 receptor antagonists
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2020.107268openalex-snapshot
Computational study of 3-thiophene acetic acid: Molecular docking, electronic and intermolecular interactions investigations
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2020.107311openalex-snapshot
Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2020.107348openalex-snapshot
Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2021.107513openalex-snapshot
Pharmacophore anchor models of ATAT1 to discover potential inhibitors and lead optimization
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2021.104851openalex-snapshot
In silico methods and tools for drug discovery
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2026.111832openalex-snapshot
Integrating experimental biology, computational methods, and artificial intelligence in anticancer drug discovery: Bridging the translational gap
inferred← citeshttps://doi.org/10.1016/j.comtox.2016.12.001openalex-snapshot
Evaluation of drug candidature of some anthraquinones from Morinda citrifolia L. as inhibitor of human dihydrofolate reductase enzyme: Molecular docking and in silico studies
inferred← citeshttps://doi.org/10.1016/j.comtox.2020.100140openalex-snapshot
Xanthene based hybrid analogues to inhibit protease of novel corona Virus: Molecular docking and ADMET studies
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.06.002openalex-snapshot
Binding energy contributions of the conserved bridging water molecules in CDK2-inhibitor complexes: A combined QM/MM study
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.05.026openalex-snapshot
Consensus virtual screening approaches to predict protein ligands
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.02.025openalex-snapshot
Synthesis of new secretory phospholipase A2-inhibitory indole containing isoxazole derivatives as anti-inflammatory and anticancer agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.07.064openalex-snapshot
Design and synthesis of 1,2,3-triazole-containing N -acyl zanamivir analogs as potent neuraminidase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.08.048openalex-snapshot
Synthesis and evaluation against Leishmania amazonensis of novel pyrazolo[3,4- d ]pyridazinone- N -acylhydrazone-(bi)thiophene hybrids
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.10.005openalex-snapshot
Sodium hydrogen exchanger inhibitory activity of benzotriazole derivatives
inferred← citeshttps://doi.org/10.1016/j.ejps.2013.12.018openalex-snapshot
Design, synthesis and docking studies of bischalcones based quinazoline-2(1H)-ones and quinazoline-2(1H)-thiones derivatives as novel inhibitors of cathepsin B and cathepsin H
inferred← citeshttps://doi.org/10.1016/j.fct.2020.111845openalex-snapshot
Analysis of cantharidin-induced nephrotoxicity in HK-2 cells using untargeted metabolomics and an integrative network pharmacology analysis
inferred← citeshttps://doi.org/10.1016/j.genrep.2020.100852openalex-snapshot
Comprehensive analysis of genomic alterations, clinical outcomes, putative functions and potential therapeutic value of MMP11 in human breast cancer
inferred← citeshttps://doi.org/10.1016/j.heliyon.2019.e02124openalex-snapshot
A model to study the inhibition of nsP2B-nsP3 protease of dengue virus with imidazole, oxazole, triazole thiadiazole, and thiazolidine based scaffolds
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