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Analysis of Conformational Coverage. 1. Validation and Estimation of Coverage
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inferred← citeshttps://doi.org/10.1021/ci049753lopenalex-snapshot
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Fully Automated Molecular Mechanics Based Induced Fit Protein−Ligand Docking Method
inferred← citeshttps://doi.org/10.1021/ci800130kopenalex-snapshot
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Consensus Superiority of the Pharmacophore-Based Alignment, Over Maximum Common Substructure (MCS): 3D-QSAR Studies on Carbamates as Acetylcholinesterase Inhibitors
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Conformational Coverage by a Genetic Algorithm
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inferred← citeshttps://doi.org/10.1021/jm030841ropenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jm0504454openalex-snapshot
Simple but Highly Effective Three-Dimensional Chemical-Feature-Based Pharmacophore Model for Diketo Acid Derivatives as Hepatitis C Virus RNA-Dependent RNA Polymerase Inhibitors
inferred← citeshttps://doi.org/10.1021/jm070609bopenalex-snapshot
Quinolone 3-Carboxylic Acid Pharmacophore: Design of Second Generation HIV-1 Integrase Inhibitors
inferred← citeshttps://doi.org/10.1021/jm300894hopenalex-snapshot
Pd-Catalyzed Direct C–H Bond Functionalization of Spirocyclic σ1 Ligands: Generation of a Pharmacophore Model and Analysis of the Reverse Binding Mode by Docking into a 3D Homology Model of the σ1 Receptor
inferred← citeshttps://doi.org/10.1021/jm701494bopenalex-snapshot
Structure-Based Virtual Screening for the Discovery of Natural Inhibitors for Human Rhinovirus Coat Protein
inferred← citeshttps://doi.org/10.1021/jm900366zopenalex-snapshot
Synthesis, Biological Evaluation, and Three-Dimensional in Silico Pharmacophore Model for σ1Receptor Ligands Based on a Series of Substituted Benzo[d]oxazol-2(3H)-one Derivatives
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A hybrid approach for addressing ring flexibility in 3D database searching
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Objective models for steroid binding sites of human globulins
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Structure of the essential peptidoglycan amidotransferase MurT/GatD complex from Streptococcus pneumoniae
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Pharmacophore modelling of stereoselective binding to the human organic cation transporter (hOCT1)
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Exploring protein–protein intermolecular recognition between meprin-α and endogenous protease regulator cystatinC coupled with pharmacophore elucidation
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Design potential selective inhibitors for human leukocyte common antigen-related (PTP-LAR) with fragment replace approach
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Molecular modelling study on human histamine H1 receptor and its applications in virtual lead identification for designing novel inverse agonists
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An integrated "4-phase" approach for setting endocrine disruption screening priorities--phase I and II predictions of estrogen receptor binding affinity
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QSAR and pharmacophore analysis on amides against drug-resistant S. aureus
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Pharmacophore generation of 2-substituted benzothiazoles as AdeABC efflux pump inhibitors inA. baumannii
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Inhibitors of calling behavior of Plodia interpunctella
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Fuzzy clustering in drug design: Application to cocaine abuse
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Dynamics and kinematics of viral protein linear nano-actuators for bio-nano robotic systems
inferred← citeshttps://doi.org/10.1111/cbdd.12081openalex-snapshot
Pharmacophore‐Based Drug Design and Biological Evaluation of Novel ABCB1 Inhibitors
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2006.00430.xopenalex-snapshot
Investigation of Potential Glycogen Synthase Kinase 3 Inhibitors Using Pharmacophore Mapping and Virtual Screening
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00667.xopenalex-snapshot
Virtual Screening of Cathepsin K Inhibitors Using Docking and Pharmacophore Models
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00714.xopenalex-snapshot
Quantitative Structure Activity Relationship and Pharmacophore Studies of Adenosine Receptor A2BInhibitors
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00751.xopenalex-snapshot
A Specific Pharmacophore Model of Aurora B Kinase Inhibitors and Virtual Screening Studies Based on it
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01160.xopenalex-snapshot
Discovery of New Antifungal Leads via Pharmacophore Modeling and QSAR Analysis of Fungal N‐Myristoyl Transferase Inhibitors Followed by In Silico Screening
inferred← citeshttps://doi.org/10.1115/1.1900751openalex-snapshot
Kinematics and Workspace Analysis of Protein Based Nano-Actuators
inferred← citeshttps://doi.org/10.1124/jpet.103.054999openalex-snapshot
Generation and Evaluation of a CYP2C9 Heteroactivation Pharmacophore
inferred← citeshttps://doi.org/10.1124/jpet.104.078519openalex-snapshot
Predictive Models of CYP3A4 Heteroactivation: In Vitro-in Vivo Scaling and Pharmacophore Modeling
inferred← citeshttps://doi.org/10.1142/9789812704436_0023openalex-snapshot
A MOLECULAR INVERSE KINEMATICS PROBLEM: AN APPROXIMATION APPROACH AND CHALLENGES
inferred← citeshttps://doi.org/10.1186/1471-2105-10-101openalex-snapshot
Cyndi: a multi-objective evolution algorithm based method for bioactive molecular conformational generation
inferred← citeshttps://doi.org/10.1186/1471-2105-7-293openalex-snapshot
Representation of target-bound drugs by computed conformers: implications for conformational libraries
inferred← citeshttps://doi.org/10.1186/1758-2946-3-8openalex-snapshot
Confab - Systematic generation of diverse low-energy conformers
inferred← citeshttps://doi.org/10.1186/s13321-021-00524-0openalex-snapshot
Ensemble completeness in conformer sampling: the case of small macrocycles
inferred← citeshttps://doi.org/10.1201/9780203642627-26openalex-snapshot
Receptor-Mediated Toxicity: QSARs for Estrogen Receptor Binding and Priority Setting of Potential Estrogenic Endocrine Disruptors
inferred← citeshttps://doi.org/10.1201/9780203642627.ch13openalex-snapshot
Receptor-Mediated Toxicity
inferred← citeshttps://doi.org/10.1201/9780203913390-12openalex-snapshot
3D Structure Generation and Conformational Searching
inferred← citeshttps://doi.org/10.1201/9780203913390.ch7openalex-snapshot
3D Structure Generation and Conformational Searching
inferred← citeshttps://doi.org/10.1201/9781420006650.ch10openalex-snapshot
Discovery and Design of New Arthropod/Insect Repellents by Computer-Aided Molecular Modeling
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/10.1673/031.003.0401openalex-snapshot
Inhibitors of calling behavior of Plodia interpunctella
inferred← citeshttps://doi.org/10.18632/oncotarget.16595openalex-snapshot
Synthesis, bioactivity, 3D-QSAR studies of novel dibenzofuran derivatives as PTP-MEG2 inhibitors
inferred← citeshttps://doi.org/10.2174/13862073113169990007openalex-snapshot
Pharmacophore Design, Virtual Screening, Molecular Docking and Optimization Approaches to Discover Potent Thrombin Inhibitors
inferred← citeshttps://doi.org/10.2174/1568026023392940openalex-snapshot
History and Evolution of the Pharmacophore Concept in Computer-Aided Drug Design
inferred← citeshttps://doi.org/10.2174/1573406418666220118153541openalex-snapshot
Ligand-based Modeling of CXC Chemokine Receptor 4 and Identification of Inhibitors of Novel Chemotypes as Potential Leads towards New Anti- COVID-19 Treatments
inferred← citeshttps://doi.org/10.2174/1573409914666180703120201openalex-snapshot
New Resensitizers for the Nicotinic Acetylcholine Receptor by Ligand-Based Pharmacophore Modeling
inferred← citeshttps://doi.org/10.2174/1874199101004010001openalex-snapshot
Addressing Two Issues on Conformational Differences and Utility of Random Number Generators in Conformational Sampling~!2009-06-01~!2009-09-14~!2010-04-01~!
inferred← citeshttps://doi.org/10.3390/i3020056openalex-snapshot
Three-Dimensional Common-Feature Hypotheses for Octopamine Agonist 1-Arylimidazolidine-2-Thiones
inferred← citeshttps://doi.org/10.3390/ijms251910600openalex-snapshot
Regulatory Role of IL6 in Immune-Related Adverse Events during Checkpoint Inhibitor Treatment in Melanoma
inferred← citeshttps://doi.org/10.3390/ph15060752openalex-snapshot
Application of In Silico Filtering and Isothermal Titration Calorimetry for the Discovery of Small Molecule Inhibitors of MDM2
inferred← citeshttps://doi.org/10.37285/ijddd.2.4.2openalex-snapshot
3D-QSAR studies on Pyrido[2,3-d]pyrimidine Derivatives as Fibroblast Growth Factor Receptor 1 Inhibitors: Application of Molecular Field Analysis (MFA)
inferred← citeshttps://doi.org/10.4155/fmc-2016-0056openalex-snapshot
Computer-Aided Discovery of New Fgfr-1 Inhibitors Followed by In Vitro Validation
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/10.4155/fmc.12.211openalex-snapshot
Discovery of Novel InhA Reductase Inhibitors: Application of Pharmacophore- and Shape-Based Screening Approach
inferred← citeshttps://doi.org/10.5012/bkcs.2012.33.9.2930openalex-snapshot
Pharmacophore Hypothesis for Atypical Antipsychotics
inferred← citeshttps://doi.org/10.5012/bkcs.2013.34.3.837openalex-snapshot
Molecular Modeling of Small Molecules as BVDV RNA-Dependent RNA Polymerase Allosteric Inhibitors
inferred← citeshttps://doi.org/10.5012/bkcs.2013.34.7.1972openalex-snapshot
Pharmacophore Models of Paclitaxel- and Epothilone-Based Microtubule Stabilizing Agents
inferred← citeshttps://doi.org/10.5012/bkcs.2014.35.7.2097openalex-snapshot
A Combined Pharmacophore-Based Virtual Screening, Docking Study and Molecular Dynamics (MD) Simulation Approach to Identify Inhibitors with Novel Scaffolds for Myeloid cell leukemia (Mcl-1)
inferred← citeshttps://doi.org/10.6084/m9.figshare.15080215openalex-snapshot
Additional file 1 of Ensemble completeness in conformer sampling: the case of small macrocycles
inferred← citeshttps://doi.org/10.70675/b4fda7f8z33f2z49cdzab44zb39365720137openalex-snapshot
Approche multi-échelle pour l’étude de la réaction de N-acylation enzymatique d’acides aminés
inferred← citeshttps://doi.org/10.7301/z0b856f4openalex-snapshot
Interpretation of Molecule Conformations from Drawn Diagrams
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