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Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Critical evaluation of search algorithms for automated molecular docking and database screening
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Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking
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Drug Discovery Research: New Frontiers in the Post-Genomic Era
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Evaluation of library ranking efficacy in virtual screening
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Molecular docking using shape descriptors
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ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation
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A new test set for validating predictions of protein–ligand interaction
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Pharmacophore‐based molecular docking to account for ligand flexibility
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Automated generation of MCSS‐derived pharmacophoric DOCK site points for searching multiconformation databases
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A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance
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Comparative evaluation of eight docking tools for docking and virtual screening accuracy
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Comparing protein–ligand docking programs is difficult
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Evaluation of docking programs for predicting binding of Golgi α‐mannosidase II inhibitors: A comparison with crystallography
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Biased Probability Monte Carlo Conformational Searches and Electrostatic Calculations for Peptides and Proteins
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The Use of Composite Crystal-field Environments in Molecular Recognition and the de Novo Design of Protein Ligands
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The computer program LUDI: A new method for the de novo design of enzyme inhibitors
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Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities
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LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads
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Binding site characteristics in structure-based virtual screening: evaluation of current docking tools
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Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search
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Bias, reporting, and sharing: computational evaluations of docking methods
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Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?
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Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?
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Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results
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Evaluating docking programs: keeping the playing field level
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What do we know and when do we know it?
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Community benchmarks for virtual screening
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Recommendations for evaluation of computational methods
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How to do an evaluation: pitfalls and traps
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A geometric approach to macromolecule-ligand interactions
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Advances in virtual screening
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Protocols for Bridging the Peptide to Nonpeptide Gap in Topological Similarity Searches
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The Maximum Common Substructure as a Molecular Depiction in a Supervised Classification Context: Experiments in Quantitative Structure/Biodegradability Relationships
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Consensus Scoring Criteria for Improving Enrichment in Virtual Screening
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Comparative Performance of Several Flexible Docking Programs and Scoring Functions: Enrichment Studies for a Diverse Set of Pharmaceutically Relevant Targets
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Evaluations of Molecular Docking Programs for Virtual Screening
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Comparison of Topological, Shape, and Docking Methods in Virtual Screening
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Investigation of MM-PBSA Rescoring of Docking Poses
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Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems
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Evaluation of Different Virtual Screening Programs for Docking in a Charged Binding Pocket
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Rapid Quantification of Molecular Diversity for Selective Database Acquisition
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Energy parameters in polypeptides. 10. Improved geometrical parameters and nonbonded interactions for use in the ECEPP/3 algorithm, with application to proline-containing peptides
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Detailed Analysis of Scoring Functions for Virtual Screening
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Comparative Evaluation of 11 Scoring Functions for Molecular Docking
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Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine
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Evaluation of Docking Performance: Comparative Data on Docking Algorithms
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Ligand-Based Structural Hypotheses for Virtual Screening
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
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Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
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Comparison of Automated Docking Programs as Virtual Screening Tools
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Parameter Estimation for Scoring Protein−Ligand Interactions Using Negative Training Data
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A Critical Assessment of Docking Programs and Scoring Functions
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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
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Benchmarking Sets for Molecular Docking
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Morphological similarity: A 3D molecular similarity method correlated with protein-ligand recognition
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Pharmacophore-Based Molecular Docking
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inferred← citeshttps://doi.org/10.1007/s11224-022-01885-4openalex-snapshot
Synthesis, molecular docking and dynamics study of novel epoxide derivatives of 1,2,4-trioxanes as antimalarial agents
inferred← citeshttps://doi.org/10.1007/s11224-022-01907-1openalex-snapshot
Target based structural optimization of substituted pyrazolopyrimidine analogues as inhibitor for IRAK4 by 3D-QSAR and molecular simulation
inferred← citeshttps://doi.org/10.1007/s11224-022-02056-1openalex-snapshot
Consensus docking and MM-PBSA computations identify putative furin protease inhibitors for developing potential therapeutics against COVID-19
inferred← citeshttps://doi.org/10.1007/s12272-015-0640-5openalex-snapshot
Role of computer-aided drug design in modern drug discovery
inferred← citeshttps://doi.org/10.1007/s13596-019-00418-5openalex-snapshot
In vitro and in silico studies of the antifungal properties of the bulb and leaves extracts of Drimia delagoensis Baker (Jessop)
inferred← citeshttps://doi.org/10.1007/s13738-019-01766-4openalex-snapshot
Synthesis, crystal structure, antimicrobial activity and docking studies of new imidazothiazole derivatives
inferred← citeshttps://doi.org/10.1007/s42250-022-00335-2openalex-snapshot
In Silico Analysis of Binding Stability of Quercetin with CmpA and In Vitro Growth Inhibition Study of Cyanobacterial Species Using Azadirachta indica Extracts
inferred← citeshttps://doi.org/10.1007/s42452-025-07685-9openalex-snapshot
Phytochemical profiling and in silico prediction of interactions between Artemisia afra Jacq. ex-Wild, Catharanthus roseus (L.) G. Don and CYP2B6 enzyme
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12352-2openalex-snapshot
Molecular Docking—A Solved Problem?
inferred← citeshttps://doi.org/10.1016/b978-0-12-802780-6.00012-2openalex-snapshot
Strategize the research investigations: pre-clinical and clinical evaluations
inferred← citeshttps://doi.org/10.1016/b978-0-12-809450-1.00002-8openalex-snapshot
Computer-Aided Discovery of Glycogen Phosphorylase Inhibitors Exploiting Natural Products
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/b978-0-12-818349-6.00004-2openalex-snapshot
Virtual screening of small-molecule libraries
inferred← citeshttps://doi.org/10.1016/b978-0-12-820472-6.00015-3openalex-snapshot
Computational and Artificial Intelligence Techniques for Drug Discovery and Administration
inferred← citeshttps://doi.org/10.1016/b978-0-12-820472-6.00042-6openalex-snapshot
Structure-Based Virtual Screening: Theory, Challenges and Guidelines
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00027-8openalex-snapshot
Molecular Docking for Natural Product Investigations: Pitfalls and Ways to Overcome Them
inferred← citeshttps://doi.org/10.1016/b978-0-443-18638-7.00015-3openalex-snapshot
Understanding protein-ligand interactions using state-of-the-art computer simulation methods
inferred← citeshttps://doi.org/10.1016/b978-0-443-18638-7.00024-4openalex-snapshot
Computer-aided drug design: An overview
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00016-9openalex-snapshot
Molecular docking—A solved problem?
inferred← citeshttps://doi.org/10.1016/bs.armc.2022.08.005openalex-snapshot
Rational computational approaches to predict novel drug candidates against leishmaniasis
inferred← citeshttps://doi.org/10.1016/bs.armc.2022.08.006openalex-snapshot
No dance, no partner! A tale of receptor flexibility in docking and virtual screening
inferred← citeshttps://doi.org/10.1016/bs.armc.2022.08.008openalex-snapshot
Can docking scoring functions guarantee success in virtual screening?
inferred← citeshttps://doi.org/10.1016/bs.mie.2016.05.042openalex-snapshot
Microscopic Characterization of Membrane Transporter Function by In Silico Modeling and Simulation
inferred← citeshttps://doi.org/10.1016/bs.mie.2022.07.025openalex-snapshot
A structure-guided computational screening approach for predicting plant enzyme–metabolite interactions
inferred← citeshttps://doi.org/10.1016/bs.pmch.2021.01.004openalex-snapshot
Use of molecular docking computational tools in drug discovery
inferred← citeshttps://doi.org/10.1016/j.abb.2020.108730openalex-snapshot
Artificial intelligence in the early stages of drug discovery
inferred← citeshttps://doi.org/10.1016/j.addr.2011.11.011openalex-snapshot
Structural modelling and dynamics of proteins for insights into drug interactions
inferred← citeshttps://doi.org/10.1016/j.arabjc.2020.09.035openalex-snapshot
Attenuating effect of Indole-3-Carbinol on gold nanoparticle induced hepatotoxicity in rats
inferred← citeshttps://doi.org/10.1016/j.asoc.2013.10.033openalex-snapshot
Improving drug discovery using hybrid softcomputing methods
inferred← citeshttps://doi.org/10.1016/j.asoc.2014.10.008openalex-snapshot
Adaptive molecular docking method based on information entropy genetic algorithm
inferred← citeshttps://doi.org/10.1016/j.bbagen.2016.01.001openalex-snapshot
Mutants and molecular dockings reveal that the primary L-thyroxine binding site in human serum albumin is not the one which can cause familial dysalbuminemic hyperthyroxinemia
inferred← citeshttps://doi.org/10.1016/j.bbrc.2020.03.075openalex-snapshot
Identification of protein tyrosine phosphatase 1B (PTP1B) inhibitors through De Novo Evoluton, synthesis, biological evaluation and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.biopha.2026.119750openalex-snapshot
High-throughput screening identification of USP7 inhibitors reveals YM155 as a biologically active scaffold with in vivo antitumor efficacy
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.01.029openalex-snapshot
Computer- and structure-based lead design for epigenetic targets
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.08.040openalex-snapshot
Novel human mPGES-1 inhibitors identified through structure-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.bmc.2013.11.024openalex-snapshot
Probing the human estrogen receptor-α binding requirements for phenolic mono- and di-hydroxyl compounds: A combined synthesis, binding and docking study
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.01.001openalex-snapshot
Discovery of Mer kinase inhibitors by virtual screening using Structural Protein–Ligand Interaction Fingerprints
inferred← citeshttps://doi.org/10.1016/j.bmc.2020.115875openalex-snapshot
Review of NEDDylation inhibition activity detection methods
inferred← citeshttps://doi.org/10.1016/j.bpj.2010.02.034openalex-snapshot
Improved Ligand-Protein Binding Affinity Predictions Using Multiple Binding Modes
inferred← citeshttps://doi.org/10.1016/j.cbi.2015.03.023openalex-snapshot
In silico and biological analysis of anti-androgen activity of the brominated flame retardants ATE, BATE and DPTE in zebrafish
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2011.04.010openalex-snapshot
Insights into the structural and conformational requirements of polybrominated diphenyl ethers and metabolites as potential estrogens based on molecular docking
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2026.109217openalex-snapshot
Role of Artificial Intelligence in bioinformatics: Revolutionizing molecular docking and DNA tokenization
inferred← citeshttps://doi.org/10.1016/j.drudis.2012.06.011openalex-snapshot
Essential considerations for using protein–ligand structures in drug discovery
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2024.116582openalex-snapshot
Navigating the complexities of docking tools with nicotinic receptors and acetylcholine binding proteins in the realm of neonicotinoids
inferred← citeshttps://doi.org/10.1016/j.ejmcr.2025.100270openalex-snapshot
Exploring pyridinium-based inhibitors of cholinesterases: A review of synthesis, efficacy, and structural insights
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.01.024openalex-snapshot
Novel quinoline and naphthalene derivatives as potent antimycobacterial agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.06.019openalex-snapshot
Design, synthesis and docking studies of some novel (R)-2-(4′-chlorophenyl)-3-(4′-nitrophenyl)-1,2,3,5-tetrahydrobenzo[4,5] imidazo [1,2-c]pyrimidin-4-ol derivatives as antitubercular agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2020.113055openalex-snapshot
Non-hydroxamate inhibitors of 1-deoxy-d-xylulose 5-phosphate reductoisomerase (DXR): A critical review and future perspective
inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.117203openalex-snapshot
Synthesis strategies and anti-parasitic evaluation of novel compounds for chagas disease: Advancing drug discovery through structure-activity relationships
inferred← citeshttps://doi.org/10.1016/j.fjps.2017.03.003openalex-snapshot
Combretastatin A-4 based thiophene derivatives as antitumor agent: Development of structure activity correlation model using 3D-QSAR, pharmacophore and docking studies
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2011.07.011openalex-snapshot
Structural analysis of chorismate synthase from Plasmodium falciparum: A novel target for antimalaria drug discovery
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2023.127380openalex-snapshot
Exploring the inhibitory properties of biflavonoids on α-glucosidase; computational and experimental approaches
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100234openalex-snapshot
Uncovering plant-derived compounds to treat Alzheimer's disease by targeting the acetylcholinesterase enzyme through computational studies
inferred← citeshttps://doi.org/10.1016/j.jbc.2022.102069openalex-snapshot
Discovery of a small-molecule inhibitor of the TRIP8b–HCN interaction with efficacy in neurons
inferred← citeshttps://doi.org/10.1016/j.jics.2024.101446openalex-snapshot
Identification of natural compounds as potential antiviral drug candidates against Hepatitis E virus through molecular docking and dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.03.004openalex-snapshot
Molecular modelling and competition binding study of Br-noscapine and colchicine provide insight into noscapinoid–tubulin binding site
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.08.002openalex-snapshot
Protein–ligand docking guided by ligand pharmacophore-mapping experiment by NMR
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.09.006openalex-snapshot
Binding of GSH conjugates to π-GST: A cross-docking approach
inferred← citeshttps://doi.org/10.1016/j.jmgm.2012.06.010openalex-snapshot
Impact of the CXCR4 structure on docking-based virtual screening of HIV entry inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.01.009openalex-snapshot
Comparing sixteen scoring functions for predicting biological activities of ligands for protein targets
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.12.006openalex-snapshot
Identification of estrogen receptor α ligands with virtual screening techniques
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.10.011openalex-snapshot
In silico identification of inhibitors targeting N-Terminal domain of human Replication Protein A
inferred← citeshttps://doi.org/10.1016/j.jmgm.2024.108787openalex-snapshot
In silico modelling of ciprofloxacin specific aptamer for the development of high-performance biosensor
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.108954openalex-snapshot
Computer-aided drug design approaches for the identification of potent inhibitors targeting elongation factor G of Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1016/j.jsbmb.2017.03.008openalex-snapshot
Virtual screening applications in short-chain dehydrogenase/reductase research
inferred← citeshttps://doi.org/10.1016/j.lfs.2020.118495openalex-snapshot
Ensemble-based virtual screening in discovering potent inhibitors targeting Von Hippel-Lindau (VHL) E3 ubiquitin ligase
inferred← citeshttps://doi.org/10.1016/j.matpr.2022.05.588openalex-snapshot
Molecular docking and antibacterial activity of some natural products against cariogenic Staphylococcus aureus
inferred← citeshttps://doi.org/10.1016/j.meegid.2018.05.005openalex-snapshot
Chemical system biology based molecular interactions to identify inhibitors against Q151M mutant of HIV-1 reverse transcriptase
inferred← citeshttps://doi.org/10.1016/j.molstruc.2014.06.002openalex-snapshot
Impact of the subtle differences in MMP-12 structure on Glide-based molecular docking for pose prediction of inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.02.019openalex-snapshot
Synthesis, characterization, in silico approach and in vitro antiproliferative activity of RPF151, a benzodioxole sulfonamide analogue designed from capsaicin scaffold
inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.05.007openalex-snapshot
Protein flexibility oriented virtual screening strategy for JAK2 inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128692openalex-snapshot
Identification of dihydroorotate dehydrogenase as a protein target of ginkgolic acid by molecular docking and dynamics
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130590openalex-snapshot
Appraisal of pyrrole as connecting unit in hydroxamic acid based histone deacetylase inhibitors: Synthesis, anticancer evaluation and molecular docking studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130688openalex-snapshot
Structural optimization for pyrimidine analogues inhibitors against MAP kinase interacting serine/threonine kinase 1(MNK1) based on molecular simulation
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138289openalex-snapshot
Efficient synthesis and molecular docking analysis of quinazoline and azole hybrid derivatives as promising agents for anti-cancer and anti-tuberculosis activities
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.146020openalex-snapshot
Antimetastatic activity evaluation of diamides inspired by SRPK inhibitor N-[2-(piperidin-1-yl)-5-(trifluoromethyl) phenyl] isonicotinamide (SRPIN340)
inferred← citeshttps://doi.org/10.1016/j.rechem.2023.100863openalex-snapshot
The pterin binding site of dihydropteroate synthase (DHPS): In silico screening and in vitro antibacterial activity of existing drugs
inferred← citeshttps://doi.org/10.1016/j.rimni.2014.06.004openalex-snapshot
Descubrimiento de fármacos basado en cribado virtual refinado con enfoques neuronales paralelos
inferred← citeshttps://doi.org/10.1016/j.rineng.2026.112651openalex-snapshot
Ranking metrics conceal pose errors in blind docking with AutoDock Vina, a cross-target benchmark
inferred← citeshttps://doi.org/10.1016/j.saa.2014.01.009openalex-snapshot
Multi-spectroscopic analysis and molecular modeling on the interaction of curcumin and its derivatives with human serum albumin: A comparative study
inferred← citeshttps://doi.org/10.1016/j.saa.2016.07.054openalex-snapshot
Design, synthesis and DNA-binding study of some novel morpholine linked thiazolidinone derivatives
inferred← citeshttps://doi.org/10.1016/j.sbi.2013.01.009openalex-snapshot
Are predicted protein structures of any value for binding site prediction and virtual ligand screening?
inferred← citeshttps://doi.org/10.1016/j.semcancer.2020.04.007openalex-snapshot
Rational drug repurposing for cancer by inclusion of the unbiased molecular dynamics simulation in the structure-based virtual screening approach: Challenges and breakthroughs
inferred← citeshttps://doi.org/10.1016/j.swevo.2023.101292openalex-snapshot
A novel molecular docking program based on a multi-swarm competitive algorithm
inferred← citeshttps://doi.org/10.1016/j.talanta.2014.07.017openalex-snapshot
Bio-inspired solid phase extraction sorbent material for cocaine: A cross reactivity study
inferred← citeshttps://doi.org/10.1016/j.tifs.2022.07.010openalex-snapshot
Atherosclerosis fate in the era of tailored functional foods: Evidence-based guidelines elicited from structure- and ligand-based approaches
inferred← citeshttps://doi.org/10.1016/j.tips.2013.08.004openalex-snapshot
Computational methods for drug design and discovery: focus on China
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.08.017openalex-snapshot
Protein structure prediction provides comparable performance to crystallographic structures in docking-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.10.019openalex-snapshot
Structure based virtual screening to discover putative drug candidates: Necessary considerations and successful case studies
inferred← citeshttps://doi.org/10.1016/s0076-6879(09)67012-9openalex-snapshot
The Basic Concepts of Molecular Modeling
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00630openalex-snapshot
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00143openalex-snapshot
SkeleDock: A Web Application for Scaffold Docking in PlayMolecule
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00404openalex-snapshot
Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: the Main Protease (Mpro) Case Study
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00796openalex-snapshot
Shape-Restrained Modeling of Protein–Small-Molecule Complexes with High Ambiguity Driven DOCKing
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01443openalex-snapshot
Discovery of Novel Acetylcholinesterase Inhibitors by Virtual Screening, In Vitro Screening, and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00312openalex-snapshot
Structure-Based Virtual Screening Identifies Novobiocin, Montelukast, and Cinnarizine as TRPV1 Modulators with Anticonvulsant Activity In Vivo
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00912openalex-snapshot
Evaluating Scalable Supervised Learning for Synthesize-on-Demand Chemical Libraries
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00142openalex-snapshot
POSIT: Flexible Shape-Guided Docking For Pose Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00234openalex-snapshot
LEADS-PEP: A Benchmark Data Set for Assessment of Peptide Docking Performance
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00235openalex-snapshot
On-the-Fly Integration of Data from a Spin-Diffusion-Based NMR Experiment into Protein–Ligand Docking
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00339openalex-snapshot
Predicting Binding Poses and Affinities in the CSAR 2013–2014 Docking Exercises Using the Knowledge-Based Convex-PL Potential
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00484openalex-snapshot
Ensemble-Based Virtual Screening Led to the Discovery of New Classes of Potent Tyrosinase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00163openalex-snapshot
PL-PatchSurfer2: Improved Local Surface Matching-Based Virtual Screening Method That Is Tolerant to Target and Ligand Structure Variation
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00355openalex-snapshot
Boosting Docking-Based Virtual Screening with Deep Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00532openalex-snapshot
Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00749openalex-snapshot
The Development of Target-Specific Pose Filter Ensembles To Boost Ligand Enrichment for Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00791openalex-snapshot
Cosolvent-Based Molecular Dynamics for Ensemble Docking: Practical Method for Generating Druggable Protein Conformations
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00942openalex-snapshot
The Last Mile Problem: A Critical Assessment of Physics-Based and AI Tools for Small Molecule Binding Prediction in Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01375openalex-snapshot
Pose Reproduction, Cross Docking, Database Enrichment, and Reverse Docking Benchmarks for DOCK6, Vina, and AutoDock 4 with Emphasis on Approved Drugs
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01611openalex-snapshot
Assessing the Generalizability of Machine Learning and Physics-Based Methods with DNA-Encoded Libraries
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00017openalex-snapshot
Protein–Ligand Empirical Interaction Components for Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00153openalex-snapshot
Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00347openalex-snapshot
Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel α2δ-1 Subunit as a Test Case
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00363openalex-snapshot
Practical Model Selection for Prospective Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00383openalex-snapshot
Getting Docking into Shape Using Negative Image-Based Rescoring
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