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Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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A Survey of Methods for Searching the Conformational Space of Small and Medium‐Sized Molecules
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Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large‐Scale Survey on the Retrieval of Protein‐Bound Ligand Conformations.
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Conformational analysis by intersection: CONAN
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A distance geometry heuristic for expanding the range of geometries sampled during conformational search
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Toward accurate relative energy predictions of the bioactive conformation of drugs
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Poling: Promoting conformational variation
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PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
inferredcites →https://doi.org/10.1007/s10822-007-9133-zopenalex-snapshot
Epik: a software program for pK a prediction and protonation state generation for drug-like molecules
inferredcites →https://doi.org/10.1007/s10822-009-9280-5openalex-snapshot
Lessons for fragment library design: analysis of output from multiple screening campaigns
inferredcites →https://doi.org/10.1016/0968-0896(95)00031-bopenalex-snapshot
Conformational changes of small molecules binding to proteins
inferredcites →https://doi.org/10.1016/j.jmb.2005.12.012openalex-snapshot
Conformational Diversity of Ligands Bound to Proteins
inferredcites →https://doi.org/10.1016/s1093-3263(02)00204-8openalex-snapshot
Assessing the performance of OMEGA with respect to retrieving bioactive conformations
inferredcites →https://doi.org/10.1016/s1471-4892(02)00205-9openalex-snapshot
The bacterial ribosome, a promising focus for structure-based drug design
inferredcites →https://doi.org/10.1021/ci00024a018openalex-snapshot
Analysis of Conformational Coverage. 1. Validation and Estimation of Coverage
inferredcites →https://doi.org/10.1021/ci049753lopenalex-snapshot
Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms
inferredcites →https://doi.org/10.1021/ci060042sopenalex-snapshot
MIMUMBA Revisited: Torsion Angle Rules for Conformer Generation Derived from X-ray Structures
inferredcites →https://doi.org/10.1021/ci060084gopenalex-snapshot
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations
inferredcites →https://doi.org/10.1021/ci060094hopenalex-snapshot
Recore: A Fast and Versatile Method for Scaffold Hopping Based on Small Molecule Crystal Structure Conformations
inferredcites →https://doi.org/10.1021/ci6005454openalex-snapshot
Conformational Sampling of Bioactive Molecules: A Comparative Study
inferredcites →https://doi.org/10.1021/ci6005646openalex-snapshot
Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm
inferredcites →https://doi.org/10.1021/ci7000346openalex-snapshot
Comparative Performance of Several Flexible Docking Programs and Scoring Functions: Enrichment Studies for a Diverse Set of Pharmaceutically Relevant Targets
inferredcites →https://doi.org/10.1021/ci7000956openalex-snapshot
Assessment of Conformational Ensemble Sizes Necessary for Specific Resolutions of Coverage of Conformational Space
inferredcites →https://doi.org/10.1021/ci700136xopenalex-snapshot
CAESAR: A New Conformer Generation Algorithm Based on Recursive Buildup and Local Rotational Symmetry Consideration
inferredcites →https://doi.org/10.1021/ci800110popenalex-snapshot
FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set
inferredcites →https://doi.org/10.1021/ci800130kopenalex-snapshot
Conformational Sampling of Druglike Molecules with MOE and Catalyst: Implications for Pharmacophore Modeling and Virtual Screening
inferredcites →https://doi.org/10.1021/ci800393wopenalex-snapshot
Novel Method for the Evaluation of 3D Conformation Generators
inferredcites →https://doi.org/10.1021/ci900163topenalex-snapshot
Bioactive Conformational Biasing: A New Method for Focusing Conformational Ensembles on Bioactive-Like Conformers
inferredcites →https://doi.org/10.1021/ci9001926openalex-snapshot
Conformational Sampling with Stochastic Proximity Embedding and Self-Organizing Superimposition: Establishing Reasonable Parameters for Their Practical Use
inferredcites →https://doi.org/10.1021/ci900238aopenalex-snapshot
Conformational Analysis of Macrocycles: Finding What Common Search Methods Miss
inferredcites →https://doi.org/10.1021/ci990307lopenalex-snapshot
Prediction of Physicochemical Parameters by Atomic Contributions
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Semianalytical treatment of solvation for molecular mechanics and dynamics
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/jm00117a001openalex-snapshot
An analysis of current methodologies for conformational searching of complex molecules
inferredcites →https://doi.org/10.1021/jm030563wopenalex-snapshot
Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
inferredcites →https://doi.org/10.1021/jm030644sopenalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm051256oopenalex-snapshot
Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
inferredcites →https://doi.org/10.1021/jm060763iopenalex-snapshot
Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein−Ligand Binding
inferredcites →https://doi.org/10.1021/jm900817uopenalex-snapshot
Three-Dimensional Pharmacophore Methods in Drug Discovery
inferredcites →https://doi.org/10.1021/jp994072sopenalex-snapshot
Modification of the Generalized Born Model Suitable for Macromolecules
inferredcites →https://doi.org/10.1023/a:1008007507641openalex-snapshot
Conformational energy penalties of protein-bound ligands
inferredcites →https://doi.org/10.1023/a:1015930826903openalex-snapshot
Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools
inferredcites →https://doi.org/10.1023/a:1016320106741openalex-snapshot
Can we separate active from inactive conformations?
inferredcites →https://doi.org/10.1023/a:1021954728347openalex-snapshot
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP
inferredcites →https://doi.org/10.1093/nar/21.6.1369openalex-snapshot
A study into the effects of protein binding on nucleotide conformation
inferredcites →https://doi.org/10.1093/nar/gkm289openalex-snapshot
Frog: a FRee Online druG 3D conformation generator
inferredcites →https://doi.org/10.1107/s0108767306094955openalex-snapshot
Automated ligand refinement with a combined force field and shape potential
inferredcites →https://doi.org/10.1186/1471-2105-10-101openalex-snapshot
Cyndi: a multi-objective evolution algorithm based method for bioactive molecular conformational generation
inferredcites →https://doi.org/10.1186/1471-2105-7-293openalex-snapshot
Representation of target-bound drugs by computed conformers: implications for conformational libraries
inferredcites →https://doi.org/10.2174/092986709789057680openalex-snapshot
Conformational Sampling and Energetics of Drug-Like Molecules
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Short Nonbonded Contact Distances in Organic Molecules and Their Use as Atom-Clash Criteria in Conformer Validation and Searching
inferred← citeshttps://doi.org/10.1021/ci2002704openalex-snapshot
Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring
inferred← citeshttps://doi.org/10.1021/ci300314kopenalex-snapshot
Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures
inferred← citeshttps://doi.org/10.1021/ci400128mopenalex-snapshot
Improved Docking of Polypeptides with Glide
inferred← citeshttps://doi.org/10.1021/ci4004656openalex-snapshot
Ligand Binding Mode Prediction by Docking: Mdm2/Mdmx Inhibitors as a Case Study
inferred← citeshttps://doi.org/10.1021/ci5001696openalex-snapshot
Macrocycle Conformational Sampling with MacroModel
inferred← citeshttps://doi.org/10.1021/ci5003735openalex-snapshot
Improving Docking Results via Reranking of Ensembles of Ligand Poses in Multiple X-ray Protein Conformations with MM-GBSA
inferred← citeshttps://doi.org/10.1021/cr200106vopenalex-snapshot
Computational Prediction of 1 H and 13 C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
inferred← citeshttps://doi.org/10.1021/jm3002058openalex-snapshot
Targeting the S1 and S3 Subsite of Trypsin with Unnatural Cationic Amino Acids Generates Antimicrobial Peptides with Potential for Oral Administration
inferred← citeshttps://doi.org/10.1038/s41401-022-00999-zopenalex-snapshot
Discovery, evaluation and mechanism study of WDR5-targeted small molecular inhibitors for neuroblastoma
inferred← citeshttps://doi.org/10.1038/s41401-025-01701-9openalex-snapshot
AI and experimental convergence: a synergistic pathway to JAK2 inhibitor discovery
inferred← citeshttps://doi.org/10.1038/s41467-021-25679-0openalex-snapshot
Structure and function relationship of OqxB efflux pump from Klebsiella pneumoniae
inferred← citeshttps://doi.org/10.1038/s41467-024-52557-2openalex-snapshot
BWC0977, a broad-spectrum antibacterial clinical candidate to treat multidrug resistant infections
inferred← citeshttps://doi.org/10.1038/s41598-019-53120-6openalex-snapshot
Calculation of absolute binding free energies between the hERG channel and structurally diverse drugs
inferred← citeshttps://doi.org/10.1038/s41598-023-35122-7openalex-snapshot
Computational drug repurposing of Akt-1 allosteric inhibitors for non-small cell lung cancer
inferred← citeshttps://doi.org/10.1038/s41598-023-41820-zopenalex-snapshot
A multi-targeted computational drug discovery approach for repurposing tetracyclines against monkeypox virus
inferred← citeshttps://doi.org/10.1038/s41598-025-10589-8openalex-snapshot
In silico identification of prospective p53-MDM2 inhibitors from ASINEX database using a comprehensive molecular modelling approach
inferred← citeshttps://doi.org/10.1038/srep29820openalex-snapshot
The discovery of a novel inhibitor of apoptotic protease activating factor-1 (Apaf-1) for ischemic heart: synthesis, activity and target identification
inferred← citeshttps://doi.org/10.1039/c2md20098hopenalex-snapshot
Design and synthesis of novel N,N′-glycoside derivatives of 3,3′-diindolylmethanes as potential antiproliferative agents
inferred← citeshttps://doi.org/10.1063/5.0314745openalex-snapshot
Structural bioinformatics analysis of the allicin–DNA gyrase interaction: Computational evidence and optimization insights
inferred← citeshttps://doi.org/10.1080/07391102.2013.842185openalex-snapshot
Identification of novel leads applyingin silicostudies for Mycobacterium multidrug resistant (MMR) protein
inferred← citeshttps://doi.org/10.1080/07391102.2014.931825openalex-snapshot
Molecular simulation of N-acetylneuraminic acid analogs and molecular dynamics studies of cholera toxin-Neu5Gc complex
inferred← citeshttps://doi.org/10.1080/07391102.2016.1142476openalex-snapshot
Insights into the structural perturbations of spliced variants of CD44: a modeling and simulation approach
inferred← citeshttps://doi.org/10.1080/07391102.2017.1392364openalex-snapshot
Computational elucidation, mutational and hot spot-based designing of potential inhibitors against human acid-sensing ion channels (hASIC-1a) to treat various physiological conditions
inferred← citeshttps://doi.org/10.1080/07391102.2018.1527255openalex-snapshot
Identification of novel G-protein-coupled receptor 40 (GPR40) agonists by hybrid in silico-screening techniques and molecular dynamics simulations thereof
inferred← citeshttps://doi.org/10.1080/07391102.2020.1839559openalex-snapshot
A molecular dynamics and docking study to screen anti-cancer compounds targeting mutated p53
inferred← citeshttps://doi.org/10.1080/07391102.2021.1939788openalex-snapshot
Investigations on the binding specificity of β-galactoside analogues with human galectin-1 using molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/07391102.2021.1984308openalex-snapshot
Identification of novel small molecule inhibitors for endoplasmic reticulum oxidoreductase 1α (ERO1α) enzyme: structure-based molecular docking and molecular dynamic simulation studies
inferred← citeshttps://doi.org/10.1080/07391102.2022.2050948openalex-snapshot
Molecular docking and dynamics approach to in silico drug repurposing for inflammatory bowels disease by targeting TNF alpha
inferred← citeshttps://doi.org/10.1080/07391102.2023.2265489openalex-snapshot
Assessing the inhibitory potential of anti-dengue compounds against Japanese encephalitis virus RNA dependent RNA polymerase: an in silico study
inferred← citeshttps://doi.org/10.1080/07391102.2024.2306500openalex-snapshot
Exploring plant-derived small molecules as inhibitors of Marburg virus RNA binding protein activity
inferred← citeshttps://doi.org/10.1080/1062936x.2018.1537301openalex-snapshot
In silico study directed towards identification of novel high-affinity inhibitors targeting an oncogenic protein: BRD4-BD1
inferred← citeshttps://doi.org/10.1080/1062936x.2021.1901310openalex-snapshot
E-pharmacophore based screening to identify potential HIV-1 gp120 and CD4 interaction blockers for wild and mutant types
inferred← citeshttps://doi.org/10.1080/15257770.2024.2417898openalex-snapshot
Homology modelling, molecular docking studies and synthesis of aminopyrimidines as inhibitors for deoxynucleoside kinase analogues in cancer chemoprevention
inferred← citeshttps://doi.org/10.1093/bib/bbv037openalex-snapshot
Building a virtual ligand screening pipeline using free software: a survey
inferred← citeshttps://doi.org/10.1093/jac/dks232openalex-snapshot
Capsaicin, a novel inhibitor of the NorA efflux pump, reduces the intracellular invasion of Staphylococcus aureus
inferred← citeshttps://doi.org/10.1109/tcbb.2020.3037136openalex-snapshot
High-Throughput Screening and Quantum Mechanics for Identifying Potent Inhibitors Against Mac1 Domain of SARS-CoV-2 Nsp3
inferred← citeshttps://doi.org/10.1128/aem.00155-21openalex-snapshot
Antifungal Azoles as Tetracycline Resistance Modifiers in Staphylococcus aureus
inferred← citeshttps://doi.org/10.1128/spectrum.00951-21openalex-snapshot
Repurposing Approved Drugs as Fluoroquinolone Potentiators to Overcome Efflux Pump Resistance in Staphylococcus aureus
inferred← citeshttps://doi.org/10.1155/2016/7264080openalex-snapshot
In SilicoScreening, Alanine Mutation, and DFT Approaches for Identification of NS2B/NS3 Protease Inhibitors
inferred← citeshttps://doi.org/10.1155/2021/6631868openalex-snapshot
New Benzoxazole Derivatives as Antiprotozoal Agents: In Silico Studies, Synthesis, and Biological Evaluation
inferred← citeshttps://doi.org/10.1155/2022/3742318openalex-snapshot
Molecular Docking and Dynamics Simulation of Several Flavonoids Predict Cyanidin as an Effective Drug Candidate against SARS-CoV-2 Spike Protein
inferred← citeshttps://doi.org/10.11606/d.76.2022.tde-17082022-100127openalex-snapshot
Estratégias em quimioinformática para uma série de compostos antichagásicos
inferred← citeshttps://doi.org/10.1186/1471-2164-13-s7-s20openalex-snapshot
Blocking Protein kinase C signaling pathway: mechanistic insights into the anti-leishmanial activity of prospective herbal drugs from Withania somnifera
inferred← citeshttps://doi.org/10.1186/1758-2946-3-23openalex-snapshot
4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening
inferred← citeshttps://doi.org/10.1186/s12934-018-1036-2openalex-snapshot
A strategy to identify a ketoreductase that preferentially synthesizes pharmaceutically relevant (S)-alcohols using whole-cell biotransformation
inferred← citeshttps://doi.org/10.1186/s13321-015-0095-1openalex-snapshot
BCL::Conf: small molecule conformational sampling using a knowledge based rotamer library
inferred← citeshttps://doi.org/10.1186/s13321-017-0216-0openalex-snapshot
Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?
inferred← citeshttps://doi.org/10.1248/cpb.c25-00587openalex-snapshot
In Silico Analysis of the Binding Mode of Verteporfin, a YAP–TEAD Interaction Inhibitor
inferred← citeshttps://doi.org/10.12688/f1000research.142513.1openalex-snapshot
Network pharmacology and in silico approaches to uncover multitargeted mechanism of action of Zingiber zerumbet rhizomes for the treatment of idiopathic pulmonary fibrosis
inferred← citeshttps://doi.org/10.12688/f1000research.145391.1openalex-snapshot
Molecular docking studies and molecular dynamic simulation analysis: To identify novel ATP-competitive inhibition of Glycogen synthase kinase-3β for Alzheimer’s disease
inferred← citeshttps://doi.org/10.12688/f1000research.145391.2openalex-snapshot
Molecular docking studies and molecular dynamic simulation analysis: To identify novel ATP-competitive inhibition of Glycogen synthase kinase-3β for Alzheimer’s disease
inferred← citeshttps://doi.org/10.12688/f1000research.145391.3openalex-snapshot
Molecular docking studies and molecular dynamic simulation analysis: To identify novel ATP-competitive inhibition of Glycogen synthase kinase-3β for Alzheimer’s disease
inferred← citeshttps://doi.org/10.12688/f1000research.145889.1openalex-snapshot
Poweromin X Ten, a polyherbal formulation improves male sexual function: In vivo and network pharmacology study
inferred← citeshttps://doi.org/10.12688/f1000research.26359.1openalex-snapshot
Targeting SARS-CoV-2 RNA-dependent RNA polymerase: An in silico drug repurposing for COVID-19
inferred← citeshttps://doi.org/10.1371/journal.pone.0135843openalex-snapshot
Progressive Hemorrhage and Myotoxicity Induced by Echis carinatus Venom in Murine Model: Neutralization by Inhibitor Cocktail of N,N,N',N'-Tetrakis (2-Pyridylmethyl) Ethane-1,2-Diamine and Silymarin
inferred← citeshttps://doi.org/10.1371/journal.pone.0170202openalex-snapshot
Delineating Substrate Diversity of Disparate Short-Chain Dehydrogenase Reductase from Debaryomyces hansenii
inferred← citeshttps://doi.org/10.1371/journal.pone.0306579openalex-snapshot
A computational and machine learning approach to identify GPR40-targeting agonists for neurodegenerative disease treatment
inferred← citeshttps://doi.org/10.1371/journal.pone.0316665openalex-snapshot
Induction of zinc conjugated with Doxorubicin for the prevention of aggregating β-catenin in the Wnt signaling pathway investigated through computational approaches
inferred← citeshttps://doi.org/10.1371/journal.pone.0346627openalex-snapshot
In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations
inferred← citeshttps://doi.org/10.1504/ijcbdd.2012.048303openalex-snapshot
Targeting Pim-1 kinase for potential drug-development
inferred← citeshttps://doi.org/10.1515/ntrev-2025-0247openalex-snapshot
Green synthesis of polydopamine-functionalized silver nanoparticles conjugated with Ceftazidime: in silico and experimental approach for combating antibiotic-resistant bacteria and reducing toxicity
inferred← citeshttps://doi.org/10.1517/17460441.2010.513711openalex-snapshot
Biasing conformational ensembles towards bioactive-like conformers for ligand-based drug design
inferred← citeshttps://doi.org/10.15380/2277-5706.jcsr.12.005openalex-snapshot
Docking and molecular dynamics simulations studies of human protein kinase catalytic subunit alpha with antagonist
inferred← citeshttps://doi.org/10.15380/2277-5706.jcsr.16.07.006openalex-snapshot
Molecular docking and dynamic studies of human growth factor receptorbound protein (Grb) 2 insights to identify novel inhibitors
inferred← citeshttps://doi.org/10.17760/d20486913openalex-snapshot
Novel cannabinergics: nabilone-analogs and functionalized cannabilactones
inferred← citeshttps://doi.org/10.20546/ijcmas.2019.801.161openalex-snapshot
Multivalent Interactions of Nano-spaced Dimers of N-acetylneuraminic Acid Analogues Complex with H5N1 Influenza Viral Neuraminidase and Haemagglutinin - A Molecular Dynamics Investigation
inferred← citeshttps://doi.org/10.20944/preprints202004.0149.v1openalex-snapshot
Potential Inhibitors of SARS-CoV-2 Main Protease (Mpro) Identified from the Library of FDA Approved Drugs Using Molecular Docking Studies
inferred← citeshttps://doi.org/10.21203/rs.3.rs-10663484/v1openalex-snapshot
Virtual Screening and In Vitro Evaluation of Natural Product Inhibitors of Xanthine Oxidase for Potential Gout Management
inferred← citeshttps://doi.org/10.21203/rs.3.rs-7864696/v1openalex-snapshot
Integrative Multi-Omics and In Silico Computational Analysis Revealed, Marine-Derived Compounds as Potential Therapeutics Targeting Key Regulatory Genes in Rheumatoid Arthritis
inferred← citeshttps://doi.org/10.2142/biophysico.bppb-v20.0016openalex-snapshot
Calculations of the binding free energies of the Comprehensive in vitro Proarrhythmia Assay (CiPA) reference drugs to cardiac ion channels
inferred← citeshttps://doi.org/10.2174/0115734064330612241121071830openalex-snapshot
Exploring Structural Requirement of Curcumin-Based CK2 Inhibitors as Anticancer Agents: 3D-QSAR, Pharmacophore Modeling, Virtual Screening, and Molecular Docking
inferred← citeshttps://doi.org/10.2174/1570180815666180914162935openalex-snapshot
Virtual Screening and In Silico Simulation Analysis for Rapid and Efficient Identification of Novel Natural GPR40 Agonist
inferred← citeshttps://doi.org/10.22159/ajpcr.2018.v11i2.22962openalex-snapshot
ENERGY-BASED PHARMACOPHORE MODELING, VIRTUAL SCREENING, AND MOLECULAR DYNAMICS TO IDENTIFY POTENTIAL INHIBITORS FOR GLYCOGEN SYNTHASE KINASE 3 BETA
inferred← citeshttps://doi.org/10.22376/ijpbs.2016.7.4.b402-411openalex-snapshot
Molecular docking and dynamic simulation studies of pentacyclictriterpenoids from euphorbiaceae Plants with snake venom phospolipase a2 And acostatin proteins
inferred← citeshttps://doi.org/10.22541/au.168865159.94168766/v1openalex-snapshot
Poxviridae Protein kinases as targets for control of LSDV , Monkeypox like outbreaks
inferred← citeshttps://doi.org/10.25904/1912/738openalex-snapshot
Discovery of Antimalarial Natural Products Against Malarial Targets Using Bioaffinity Mass Spectrometry
inferred← citeshttps://doi.org/10.2991/dsahmj.k.211103.001openalex-snapshot
In silico-based Discovery of New Potential Drugs Targeting Severe Acute Respiratory Syndrome Coronavirus 2 Spike Glycoprotein
inferred← citeshttps://doi.org/10.3109/10799893.2014.926924openalex-snapshot
Effective interaction studies for inhibition of DNA ligase protein fromStaphylococcus aureus
inferred← citeshttps://doi.org/10.3109/14756366.2015.1005011openalex-snapshot
In silicoinvestigation of PARP-1 catalytic domains inholoandapostates for the design of high-affinity PARP-1 inhibitors
inferred← citeshttps://doi.org/10.31274/etd-20210609-5openalex-snapshot
Allosteric regulation of BTK by the PHTH domain and small molecules
inferred← citeshttps://doi.org/10.33435/tcandtc.1735971openalex-snapshot
Exploring the Molecular Affinities of Common Topical Agents to Bcl-2 and PD-1 Proteins Using Docking Simulations
inferred← citeshttps://doi.org/10.3389/fphar.2020.521245openalex-snapshot
Pan-Cancer Analysis and Drug Formulation for GPR139 and GPR142
inferred← citeshttps://doi.org/10.3390/biom11040579openalex-snapshot
Chemoinformatics Studies on a Series of Imidazoles as Cruzain Inhibitors
inferred← citeshttps://doi.org/10.3390/biomedicines11010085openalex-snapshot
Potential Inhibitors of SARS-CoV-2 Main Protease (Mpro) Identified from the Library of FDA-Approved Drugs Using Molecular Docking Studies
inferred← citeshttps://doi.org/10.3390/biophysica6020029openalex-snapshot
Computational Molecular Docking and Molecular Dynamics Simulations of Potential Inhibitors from Cistus incanus (Cistaceae) Against Ebola Virus
inferred← citeshttps://doi.org/10.3390/ijms22010171openalex-snapshot
Discovery of Potential Inhibitors for RNA-Dependent RNA Polymerase of Norovirus: Virtual Screening, and Molecular Dynamics
inferred← citeshttps://doi.org/10.3390/ijms241914656openalex-snapshot
Design, Synthesis, and Potent Anticancer Activity of Novel Indole-Based Bcl-2 Inhibitors
inferred← citeshttps://doi.org/10.3390/jcm8111847openalex-snapshot
Development of Oxadiazole-Based ODZ10117 as a Small-Molecule Inhibitor of STAT3 for Targeted Cancer Therapy
inferred← citeshttps://doi.org/10.3390/molecules24213853openalex-snapshot
Novel Hit Compounds as Putative Antifungals: The Case of Aspergillus fumigatus
inferred← citeshttps://doi.org/10.3390/molecules27144387openalex-snapshot
Cytotoxic Effects on Breast Cancer Cell Lines of Chalcones Derived from a Natural Precursor and Their Molecular Docking Analysis
inferred← citeshttps://doi.org/10.3390/molecules27248957openalex-snapshot
In Vitro and In Silico Studies for the Identification of Potent Metabolites of Some High-Altitude Medicinal Plants from Nepal Inhibiting SARS-CoV-2 Spike Protein
inferred← citeshttps://doi.org/10.3390/molecules29246005openalex-snapshot
The Catalytic Mechanism of Key Enzymes Involved in the Synthesis of Ergothioneine in Lentinula edodes
inferred← citeshttps://doi.org/10.3390/ph18020153openalex-snapshot
Synthesis, Anticancer Screening, and In Silico Evaluations of Thieno[2,3-c]pyridine Derivatives as Hsp90 Inhibitors
inferred← citeshttps://doi.org/10.3390/ph19050709openalex-snapshot
Structure-Based Identification of JAK1-Selective Candidates Using Ensemble Docking and Interaction Analysis
inferred← citeshttps://doi.org/10.3390/v13081489openalex-snapshot
Identification of Novel HBV/HDV Entry Inhibitors by Pharmacophore- and QSAR-Guided Virtual Screening
inferred← citeshttps://doi.org/10.3390/v15010213openalex-snapshot
Multi-Targeting Approach in Selection of Potential Molecule for COVID-19 Treatment
inferred← citeshttps://doi.org/10.3390/v15010251openalex-snapshot
Exploration of Microbially Derived Natural Compounds against Monkeypox Virus as Viral Core Cysteine Proteinase Inhibitors
inferred← citeshttps://doi.org/10.3390/v15071501openalex-snapshot
Investigating the Mechanism of Action of Anti-Dengue Compounds as Potential Binders of Zika Virus RNA-Dependent RNA Polymerase
inferred← citeshttps://doi.org/10.34172/jhp.2021.35openalex-snapshot
In vitro anti-diabetic activity, bioactive constituents, and molecular modeling studies with sulfonylurea receptor1 for insulin secretagogue activity of seed extract of Syzygium cumini (L.)
inferred← citeshttps://doi.org/10.34172/ps.2020.44openalex-snapshot
In Silico Drug Repurposing of Penicillins to Target Main Protease Mpro of SARS-CoV-2
inferred← citeshttps://doi.org/10.34293/ctbtls.2025.ch002openalex-snapshot
Computational Approach for HDAC1 Predicting Protein-Ligand Interactions for Cancer through Homology Modelling, Virtual Screening and Molecular Docking
inferred← citeshttps://doi.org/10.4103/2231-4040.107501openalex-snapshot
Pharmacophore modeling and 3D quantitative structure-activity relationship analysis of febrifugine analogues as potent antimalarial agent
inferred← citeshttps://doi.org/10.4155/fmc-2018-0400openalex-snapshot
Energy Windows for Computed Compound Conformers: Covering Artefacts Or Truly Large Reorganization Energies?
inferred← citeshttps://doi.org/10.4172/jcsb.1000231openalex-snapshot
Human Rab8b Protein as a Cancer Target - An In Silico Study
inferred← citeshttps://doi.org/10.52711/0974-360x.2024.00029openalex-snapshot
Sphingosine-1-Phosphate Receptor Modulator – Siponimod: An Evaluation to Ameliorate Aluminium Chloride Induced Behavioural Change and Biochemical effects
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