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Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis

https://doi.org/10.1021/ci900212v
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What this work says

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

inferredcites →https://doi.org/10.1002/3527601481.ch7openalex-snapshot
Protein–Ligand Docking in Drug Design
inferredcites →https://doi.org/10.1002/prot.20015openalex-snapshot
Ultrahigh resolution drug design I: Details of interactions in human aldose reductase–inhibitor complex at 0.66 Å
inferredcites →https://doi.org/10.1002/prot.20931openalex-snapshot
Effective handling of induced‐fit motion in flexible docking
inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot
Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
inferredcites →https://doi.org/10.1007/bf00123998openalex-snapshot
Enhancing the diversity of a corporate database using chemical database clustering and analysis
inferredcites →https://doi.org/10.1007/bf00124402openalex-snapshot
Flexible ligand docking using a genetic algorithm
inferredcites →https://doi.org/10.1007/s10822-006-9087-6openalex-snapshot
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/s10822-008-9168-9openalex-snapshot
Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results
inferredcites →https://doi.org/10.1007/s10822-008-9182-yopenalex-snapshot
Improving database enrichment through ensemble docking
inferredcites →https://doi.org/10.1016/j.bmc.2007.12.048openalex-snapshot
Lead identification of acetylcholinesterase inhibitors–histamine H3 receptor antagonists from molecular modeling
inferredcites →https://doi.org/10.1016/j.jmb.2004.01.003openalex-snapshot
Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases
inferredcites →https://doi.org/10.1016/s0969-2126(98)00113-0openalex-snapshot
Structural basis of inhibitor selectivity in MAP kinases
inferredcites →https://doi.org/10.1016/s0969-2126(99)80040-9openalex-snapshot
Structure of acetylcholinesterase complexed with E2020 (Aricept®): implications for the design of new anti-Alzheimer drugs
inferredcites →https://doi.org/10.1021/bi00174a006openalex-snapshot
An Anion Binding Site in Human Aldose Reductase: Mechanistic Implications for the Binding of Citrate, Cacodylate, and Glucose 6-Phosphate
inferredcites →https://doi.org/10.1021/ci0255026openalex-snapshot
A Novel Shape-Feature Based Approach to Virtual Library Screening
inferredcites →https://doi.org/10.1021/ci049844iopenalex-snapshot
Influenza Virus Neuraminidase Inhibitors: Generation and Comparison of Structure-Based and Common Feature Pharmacophore Hypotheses and Their Application in Virtual Screening
inferredcites →https://doi.org/10.1021/ci0498719openalex-snapshot
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
inferredcites →https://doi.org/10.1021/ci049885eopenalex-snapshot
LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters
inferredcites →https://doi.org/10.1021/ci600246sopenalex-snapshot
Pocket v.2: Further Developments on Receptor-Based Pharmacophore Modeling
inferredcites →https://doi.org/10.1021/ci600426eopenalex-snapshot
Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem
inferredcites →https://doi.org/10.1021/ci700052xopenalex-snapshot
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
inferredcites →https://doi.org/10.1021/ci800322yopenalex-snapshot
Similarity Searching Using Fingerprints of Molecular Fragments Involved in Protein−Ligand Interactions
inferredcites →https://doi.org/10.1021/jm00369a003openalex-snapshot
N-[[5-(Trifluoromethyl)-6-methoxy-1-naphthalenyl]thioxomethyl]-N-methylglycine (Tolrestat), a potent, orally active aldose reductase inhibitor
inferredcites →https://doi.org/10.1021/jm020406hopenalex-snapshot
Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine
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/jm049092jopenalex-snapshot
Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
inferredcites →https://doi.org/10.1021/jm050138yopenalex-snapshot
A Method for Induced-Fit Docking, Scoring, and Ranking of Flexible Ligands. Application to Peptidic and Pseudopeptidic β-secretase (BACE 1) Inhibitors
inferredcites →https://doi.org/10.1021/jm050540copenalex-snapshot
Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects
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/jm070593popenalex-snapshot
A Flexible Approach to Induced Fit Docking
inferredcites →https://doi.org/10.1021/jm7011326openalex-snapshot
Combination of Virtual Screening and High Throughput Gene Profiling for Identification of Novel Liver X Receptor Modulators
inferredcites →https://doi.org/10.1021/jm701519hopenalex-snapshot
Identification of Novel Cannabinoid CB1 Receptor Antagonists by Using Virtual Screening with a Pharmacophore Model
inferredcites →https://doi.org/10.1021/jm7016144openalex-snapshot
Identification of Plasmodium falciparum Spermidine Synthase Active Site Binders through Structure-Based Virtual Screening
inferredcites →https://doi.org/10.1021/jm800054hopenalex-snapshot
Discovery of Nonsteroidal 17β-Hydroxysteroid Dehydrogenase 1 Inhibitors by Pharmacophore-Based Screening of Virtual Compound Libraries
inferredcites →https://doi.org/10.1021/jm8008629openalex-snapshot
Structurally Constrained Hybrid Derivatives Containing Octahydrobenzo[gorf]quinoline Moieties for Dopamine D2 and D3 Receptors: Binding Characterization at D2/D3 Receptors and Elucidation of a Pharmacophore Model
inferredcites →https://doi.org/10.1021/jm800945copenalex-snapshot
Fast Three Dimensional Pharmacophore Virtual Screening of New Potent Non-Steroid Aromatase Inhibitors
inferredcites →https://doi.org/10.1021/jm960056xopenalex-snapshot
Complexes of HIV-1 Reverse Transcriptase with Inhibitors of the HEPT Series Reveal Conformational Changes Relevant to the Design of Potent Non-Nucleoside Inhibitors
inferredcites →https://doi.org/10.1021/jm9708691openalex-snapshot
Pharmacophores Incorporating Numerous Excluded Volumes Defined by X-ray Crystallographic Structure in Three-Dimensional Database Searching: Application to the Thyroid Hormone Receptor
inferredcites →https://doi.org/10.1021/jm990322hopenalex-snapshot
Developing a Dynamic Pharmacophore Model for HIV-1 Integrase
inferredcites →https://doi.org/10.1021/jm990502ropenalex-snapshot
A Potent Aldose Reductase Inhibitor, (2S,4S)-6-Fluoro-2‘,5‘-dioxospiro[chroman-4,4‘-imidazolidine]-2-carboxamide (Fidarestat): Its Absolute Configuration and Interactions with the Aldose Reductase by X-ray Crystallography
inferredcites →https://doi.org/10.1023/a:1007996124545openalex-snapshot
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
inferredcites →https://doi.org/10.1038/nature03197openalex-snapshot
Virtual screening of chemical libraries
inferredcites →https://doi.org/10.1073/pnas.0609757104openalex-snapshot
Selective chemical probe inhibitor of Stat3, identified through structure-based virtual screening, induces antitumor activity
inferredcites →https://doi.org/10.1093/bioinformatics/btl115openalex-snapshot
GBPM: GRID-based pharmacophore model: concept and application studies to protein–protein recognition
inferredcites →https://doi.org/10.1093/nar/28.1.235openalex-snapshot
The Protein Data Bank
inferredcites →https://doi.org/10.1111/j.1747-0285.2006.00384.xopenalex-snapshot
PHASE: A Novel Approach to Pharmacophore Modeling and 3D Database Searching
inferredcites →https://doi.org/10.1126/science.1096361openalex-snapshot
The Many Roles of Computation in Drug Discovery
inferredcites →https://doi.org/10.2174/0929867043364036openalex-snapshot
Pharmacophore Modeling and Three Dimensional Database Searching for Drug Design Using Catalyst: Recent Advances
inferredcites →https://doi.org/10.2174/1568026023392940openalex-snapshot
History and Evolution of the Pharmacophore Concept in Computer-Aided Drug Design

What points at this work

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

inferred← citeshttps://doi.org/10.1002/cbic.201900169openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/med.21499openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201100007openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201200169openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201400058openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.202100273openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/prot.25894openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/7653_2015_46openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.02559-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-817592-7.00027-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00011-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bbapap.2012.08.009openalex-snapshot
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Multi-complex pharmacophore mapping for the repurposing of FDA drugs as HTLV-1 protease inhibitors: Toward novel anti-HTLV-1 therapeutics
inferred← citeshttps://doi.org/10.1016/j.bioorg.2022.105661openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2012.01.031openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2012.12.041openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2014.09.043openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2019.115217openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2016.04.039openalex-snapshot
Application of virtual screening to the discovery of novel nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with potential for the treatment of cancer and axonopathies
inferred← citeshttps://doi.org/10.1016/j.carres.2020.108025openalex-snapshot
Rational targeting of Wzb phosphatase and Wzc kinase interaction inhibits extracellular polysaccharides synthesis and biofilm formation in Acinetobacter baumannii
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2013.10.005openalex-snapshot
Targeting the Akt1 allosteric site to identify novel scaffolds through virtual screening
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2016.12.016openalex-snapshot
Identification of novel anti cancer agents by applying insilico methods for inhibition of TSPO protein
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2017.05.006openalex-snapshot
Sphingosine kinase 1 (SK1) allosteric inhibitors that target the dimerization site
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2019.04.018openalex-snapshot
Structure based pharmacophore study to identify possible natural selective PARP-1 trapper as anti-cancer agent
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2022.106237openalex-snapshot
Potential dual inhibition of SE and CYP51 by eugenol conferring inhibition of Candida albicans: Computationally curated study with experimental validation
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2023.107072openalex-snapshot
Identifying FmlH lectin-binding small molecules for the prevention of Escherichia coli-induced urinary tract infections using hybrid fragment-based design and molecular docking
inferred← citeshttps://doi.org/10.1016/j.comtox.2019.01.004openalex-snapshot
Ranking strategies to support toxicity prediction: A case study on potential LXR binders
inferred← citeshttps://doi.org/10.1016/j.csbj.2022.03.029openalex-snapshot
Sensor dimer disruption as a new mode of action to block the IRE1-mediated unfolded protein response
inferred← citeshttps://doi.org/10.1016/j.csbr.2024.100026openalex-snapshot
Receptor cavity-based screening reveals potential allosteric modulators of gonadotropin receptors in carp ( Cyprinus carpio )
inferred← citeshttps://doi.org/10.1016/j.ddtec.2013.02.002openalex-snapshot
Combination of ligand- and structure-based methods in virtual screening
inferred← citeshttps://doi.org/10.1016/j.ebiom.2024.105277openalex-snapshot
Tanomastat exerts multi-targeted inhibitory effects on viral capsid dissociation and RNA replication in human enteroviruses
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.12.045openalex-snapshot
Novel 5-HT6 receptor antagonists/D2 receptor partial agonists targeting behavioral and psychological symptoms of dementia
inferred← citeshttps://doi.org/10.1016/j.ejphar.2019.172448openalex-snapshot
Rottlerin is a pan phosphodiesterase inhibitor and can induce neurodifferentiation in IMR-32 human neuroblastoma cells
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.2010.11.015openalex-snapshot
Identification of novel selective antagonists for cyclin C by homology modeling and virtual screening
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2023.124169openalex-snapshot
Identification of RdRp inhibitors against SARS-CoV-2 through E-pharmacophore-based virtual screening, molecular docking and MD simulations approaches
inferred← citeshttps://doi.org/10.1016/j.ijtb.2021.08.014openalex-snapshot
Identification of novel anti-tuberculosis agent: An in silico investigation
inferred← citeshttps://doi.org/10.1016/j.imu.2021.100758openalex-snapshot
Identification of novel TMPRSS2 inhibitors for COVID-19 using e-pharmacophore modelling, molecular docking, molecular dynamics and quantum mechanics studies
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100546openalex-snapshot
Hispidulin and nepetin as promising phytochemical inhibitors of HPV E6: Insights from in silico analysis
inferred← citeshttps://doi.org/10.1016/j.jmgm.2012.10.010openalex-snapshot
Pharmacophore modeling and virtual screening studies to design potential COMT inhibitors as new leads
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.08.005openalex-snapshot
Identification of novel inhibitors against Mycobacterium tuberculosis l-alanine dehydrogenase (MTB-AlaDH) through structure-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.08.009openalex-snapshot
Design of e-pharmacophore models using compound fragments for the trans-sialidase of Trypanosoma cruzi: Screening for novel inhibitor scaffolds
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.05.001openalex-snapshot
Structure-based virtual screening as a tool for the identification of novel inhibitors against Mycobacterium tuberculosis 3-dehydroquinate dehydratase
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.09.013openalex-snapshot
Identification of non-resistant ROS-1 inhibitors using structure based pharmacophore analysis
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.11.016openalex-snapshot
Identification of novel PAD4 inhibitors based on a pharmacophore model derived from transition state coordinates
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.07.014openalex-snapshot
Investigation of novel pharmacological chaperones for Gaucher Disease
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.09.014openalex-snapshot
Targeting the NF-κB/IκBα complex via fragment-based E-Pharmacophore virtual screening and binary QSAR models
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107727openalex-snapshot
Potent novel inhibitors against hepatitis C virus NS3 (HCV NS3 GT-3a) protease domain
inferred← citeshttps://doi.org/10.1016/j.jopr.2013.01.016openalex-snapshot
Active site specific pharmacophore-based screening for methyltransferase inhibitors
inferred← citeshttps://doi.org/10.1016/j.micpath.2016.12.003openalex-snapshot
Discovery of potent inhibitors targeting Vibrio harveyi LuxR through shape and e-pharmacophore based virtual screening and its biological evaluation
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119393openalex-snapshot
Computational prediction of potential drug-like compounds from Cannabis sativa leaf extracts targeted towards Alzheimer therapy
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.120046openalex-snapshot
Synthesis, spectroscopic, chemical reactivity, molecular docking, DFT calculations and in-vitro anticancer activity studies of a novel ionic liquid; Metforminium ibuprofenate
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.124908openalex-snapshot
Exploring the anticancer potential of double-active pharmaceutical ingredient, metforminium ibuprofenate: Integrating in vivo and in silico investigations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.04.023openalex-snapshot
E-pharmacophore modelling, virtual screening, molecular dynamics simulations and in-silico ADME analysis for identification of potential E6 inhibitors against cervical cancer
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129289openalex-snapshot
Synthesis and evaluation of the antagonistic activity of 3-acetyl-2H-benzo[g]chromen-2-one against mutant Y537S estrogen receptor alpha via E-Pharmacophore modeling, molecular docking, molecular dynamics, and in-vitro cytotoxicity studies
inferred← citeshttps://doi.org/10.1016/j.sciaf.2022.e01214openalex-snapshot
Identification of novel Plasmodium falciparum dihydroorotate dehydrogenase inhibitors for malaria using in silico studies
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.10.013openalex-snapshot
Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00121openalex-snapshot
AutoPH4: An Automated Method for Generating Pharmacophore Models from Protein Binding Pockets
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00135openalex-snapshot
ePharmaLib: A Versatile Library of e-Pharmacophores to Address Small-Molecule (Poly-)Pharmacology
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00722openalex-snapshot
Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00755openalex-snapshot
Structure-Based Discovery of Mouse Trace Amine-Associated Receptor 5 Antagonists
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00022openalex-snapshot
MultiCTox: Empowering Accurate Cardiotoxicity Prediction through Adaptive Multimodal Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00591openalex-snapshot
Struct2Query: Structure-Guided Virtual Screening via Composite-Molecule ROCS Queries Derived from Protein Pocket Similarity
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00095openalex-snapshot
Identification of Potent and Selective CYP1A1 Inhibitors via Combined Ligand and Structure-Based Virtual Screening and Their in Vitro Validation in Sacchrosomes and Live Human Cells
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00246openalex-snapshot
Structure-Based Design of Scaffolds Targeting PDE10A by INPHARMA-NMR
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00293openalex-snapshot
Fusion of Structure and Ligand Based Methods for Identification of Novel CDK2 Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00228openalex-snapshot
Comparative Evaluation of Covalent Docking Tools
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00535openalex-snapshot
Structural Approach To Identify a Lead Scaffold That Targets the Translesion Synthesis Polymerase Rev1
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00684openalex-snapshot
All in One: Cavity Detection, Druggability Estimate, Cavity-Based Pharmacophore Perception, and Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c00925openalex-snapshot
Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation
inferred← citeshttps://doi.org/10.1021/acschembio.5b00334openalex-snapshot
Selective Targeting of Extracellular Insulin-Degrading Enzyme by Quasi-Irreversible Thiol-Modifying Inhibitors
inferred← citeshttps://doi.org/10.1021/acschemneuro.1c00082openalex-snapshot
Binding Characterization of Agonists and Antagonists by MCCS: A Case Study from Adenosine A2A Receptor
inferred← citeshttps://doi.org/10.1021/acscombsci.0c00027openalex-snapshot
TRAF2 and NCK-Interacting Kinase Inhibitors for Colorectal Cancer: In Vitro and Theoretical Validations
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.1c00662openalex-snapshot
Contemporary Computational Applications and Tools in Drug Discovery
inferred← citeshttps://doi.org/10.1021/acsomega.6b00467openalex-snapshot
Analysis of Biphenyl-Type Inhibitors Targeting the Eg5 α4/α6 Allosteric Pocket
inferred← citeshttps://doi.org/10.1021/acsptsci.0c00210openalex-snapshot
Hybrid In Silico and TR-FRET-Guided Discovery of Novel BCL-2 Inhibitors
inferred← citeshttps://doi.org/10.1021/ci100436popenalex-snapshot
FRED Pose Prediction and Virtual Screening Accuracy
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/ci200371zopenalex-snapshot
Approximating Protein Flexibility through Dynamic Pharmacophore Models: Application to Fatty Acid Amide Hydrolase (FAAH)
inferred← citeshttps://doi.org/10.1021/ci2004835openalex-snapshot
Virtual Screening Data Fusion Using Both Structure- and Ligand-Based Methods
inferred← citeshttps://doi.org/10.1021/ci4005207openalex-snapshot
New Strategy for Receptor-Based Pharmacophore Query Construction: A Case Study for 5-HT7 Receptor Ligands
inferred← citeshttps://doi.org/10.1021/ci500737bopenalex-snapshot
Dynamics Based Pharmacophore Models for Screening Potential Inhibitors of Mycobacterial Cyclopropane Synthase
inferred← citeshttps://doi.org/10.1021/jm1013677openalex-snapshot
A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/jm301280popenalex-snapshot
Optimization of Peptide Hydroxamate Inhibitors of Insulin-Degrading Enzyme Reveals Marked Substrate-Selectivity
inferred← citeshttps://doi.org/10.1038/s41467-020-15170-7openalex-snapshot
FAM111A protects replication forks from protein obstacles via its trypsin-like domain
inferred← citeshttps://doi.org/10.1038/s41467-021-23443-yopenalex-snapshot
Exploring protein hotspots by optimized fragment pharmacophores
inferred← citeshttps://doi.org/10.1038/s41598-017-04748-9openalex-snapshot
Virtual Screening, pharmacophore development and structure based similarity search to identify inhibitors against IdeR, a transcription factor of Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1038/s41598-017-10275-4openalex-snapshot
An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes
inferred← citeshttps://doi.org/10.1038/s41598-019-53376-yopenalex-snapshot
Discovery of novel potential selective HDAC8 inhibitors by combine ligand-based, structure-based virtual screening and in-vitro biological evaluation
inferred← citeshttps://doi.org/10.1038/s41598-019-55069-yopenalex-snapshot
A prospective compound screening contest identified broader inhibitors for Sirtuin 1
inferred← citeshttps://doi.org/10.1038/s41598-020-79918-3openalex-snapshot
ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19
inferred← citeshttps://doi.org/10.1038/s41598-024-63535-5openalex-snapshot
Evaluation of antibacterial, cytotoxicity, and apoptosis activity of novel chromene-sulfonamide hybrids synthesized under solvent-free conditions and 3D-QSAR modeling studies
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/s42004-024-01352-7openalex-snapshot
Enabling systemic identification and functionality profiling for Cdc42 homeostatic modulators
inferred← citeshttps://doi.org/10.1039/c1md00210dopenalex-snapshot
From the protein's perspective: the benefits and challenges of protein structure-based pharmacophore modeling
inferred← citeshttps://doi.org/10.1039/c3mb70305copenalex-snapshot
Molecular insights on TNKS1/TNKS2 and inhibitor-IWR1 interactions
inferred← citeshttps://doi.org/10.1039/c3ra45933kopenalex-snapshot
From (+)-epigallocatechin gallate to a simplified synthetic analogue as a cytoadherence inhibitor for P. falciparum
inferred← citeshttps://doi.org/10.1039/c4mb00071dopenalex-snapshot
Jak2 inhibitor – a jackpot for pharmaceutical industries: a comprehensive computational method in the discovery of new potent Jak2 inhibitors
inferred← citeshttps://doi.org/10.1039/c4mb00486hopenalex-snapshot
Molecular insights of protein contour recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors
inferred← citeshttps://doi.org/10.1039/c6cp00042hopenalex-snapshot
Defects in the calcium-binding region drastically affect the cadherin-like domains of RET tyrosine kinase
inferred← citeshttps://doi.org/10.1039/c6mb00066eopenalex-snapshot
Identification of novel selective MMP-9 inhibitors as potential anti-metastatic lead using structure-based hierarchical virtual screening and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1039/c8ra08198kopenalex-snapshot
Multiple 3D-QSAR modeling, e-pharmacophore, molecular docking, and in vitro study to explore novel AChE inhibitors
inferred← citeshttps://doi.org/10.1039/d4md00689eopenalex-snapshot
Novel rhodanine–thiazole hybrids as potential antidiabetic agents: a structure-based drug design approach
inferred← citeshttps://doi.org/10.1074/jbc.m113.457382openalex-snapshot
Long-range Electrostatic Complementarity Governs Substrate Recognition by Human Chymotrypsin C, a Key Regulator of Digestive Enzyme Activation
inferred← citeshttps://doi.org/10.1080/07391102.2013.879073openalex-snapshot
Energy-optimised pharmacophore approach to identify potential hotspots during inhibition of Class II HDAC isoforms
inferred← citeshttps://doi.org/10.1080/07391102.2014.938247openalex-snapshot
HDAC inhibition through valproic acid modulates the methylation profiles in human embryonic kidney cells
inferred← citeshttps://doi.org/10.1080/07391102.2015.1032819openalex-snapshot
182 Molecular recognition between active site contour maps and ligand pharmacophoric sites predicts the future leads of HTLV-PR inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2015.1124289openalex-snapshot
A computational study on role of 6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol in the regulation of blood glucose level
inferred← citeshttps://doi.org/10.1080/07391102.2016.1166454openalex-snapshot
Identification of abelson tyrosine kinase inhibitors as potential therapeutics for Alzheimer’s disease using multiple e-pharmacophore modeling and molecular dynamics
inferred← citeshttps://doi.org/10.1080/07391102.2016.1240108openalex-snapshot
Ligand-based and e-pharmacophore modeling, 3D-QSAR and hierarchical virtual screening to identify dual inhibitors of spleen tyrosine kinase (Syk) and janus kinase 3 (JAK3)
inferred← citeshttps://doi.org/10.1080/07391102.2016.1253503openalex-snapshot
Identification of novel acetylcholinesterase inhibitors through e-pharmacophore-based virtual screening and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/07391102.2017.1329098openalex-snapshot
Identification of type I and type II inhibitors of c-Yes kinase using in silico and experimental techniques
inferred← citeshttps://doi.org/10.1080/07391102.2018.1426046openalex-snapshot
In silico approaches to evaluate the molecular properties of organophosphate compounds to inhibit acetylcholinesterase activity in housefly
inferred← citeshttps://doi.org/10.1080/07391102.2018.1444510openalex-snapshot
Identification of selective MMP-9 inhibitors through multiple e-pharmacophore, ligand-based pharmacophore, molecular docking, and density functional theory approaches
inferred← citeshttps://doi.org/10.1080/07391102.2018.1462731openalex-snapshot
Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition
inferred← citeshttps://doi.org/10.1080/07391102.2018.1489304openalex-snapshot
Molecular dynamics insights for PI3K-δ inhibition & structure guided identification of novel PI3K-δ inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2019.1583606openalex-snapshot
Towards more effective acetylcholinesterase inhibitors: a comprehensive modelling study based on human acetylcholinesterase protein–drug complex
inferred← citeshttps://doi.org/10.1080/07391102.2019.1700168openalex-snapshot
Energy-optimized pharmacophore coupled virtual screening in the discovery of quorum sensing inhibitors of LasR protein of Pseudomonas aeruginosa
inferred← citeshttps://doi.org/10.1080/07391102.2020.1748718openalex-snapshot
E-pharmacophore based virtual screening for identification of dual specific PDE5A and PDE3A inhibitors as potential leads against cardiovascular diseases
inferred← citeshttps://doi.org/10.1080/07391102.2020.1801510openalex-snapshot
Anthocyanin derivatives as potent inhibitors of SARS-CoV-2 main protease: An in-silico perspective of therapeutic targets against COVID-19 pandemic
inferred← citeshttps://doi.org/10.1080/07391102.2020.1847197openalex-snapshot
Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach
inferred← citeshttps://doi.org/10.1080/07391102.2020.1848634openalex-snapshot
Structure-based identification of potential SARS-CoV-2 main protease inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2020.1862705openalex-snapshot
Identification of potential non-nucleoside MraY inhibitors for tuberculosis chemotherapy using structure-based virtual screening
inferred← citeshttps://doi.org/10.1080/07391102.2021.1894987openalex-snapshot
Discovery of novel heterocyclic amide-based inhibitors: an integrative in-silico approach to targeting soluble epoxide hydrolase
inferred← citeshttps://doi.org/10.1080/07391102.2021.1910571openalex-snapshot
Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the protein
inferred← citeshttps://doi.org/10.1080/07391102.2021.1965032openalex-snapshot
In silico trials to design potent inhibitors against matrilysin (MMP-7)
inferred← citeshttps://doi.org/10.1080/07391102.2021.1991476openalex-snapshot
Virtual screening of natural compounds as selective inhibitors of polo-like kinase-1 at C-terminal polo box and N-terminal catalytic domain
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