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Identification of Common Functional Configurations Among Molecules
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Discovery of new potent human protein tyrosine phosphatase inhibitors via pharmacophore and QSAR analysis followed by in silico screening
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.06.003openalex-snapshot
Pharmacophore mapping of arylbenzothiophene derivatives for MCF cell inhibition using classical and 3D space modeling approaches
inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.04.002openalex-snapshot
Modeling the binding modes of Kv1.5 potassium channel and blockers
inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.04.003openalex-snapshot
Pharao: Pharmacophore alignment and optimization
inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.05.003openalex-snapshot
Structural basis for ligand recognition at the benzodiazepine binding site of GABAA α3 receptor, and pharmacophore-based virtual screening approach
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.11.002openalex-snapshot
Combined pharmacophore and structure-guided studies to identify diverse HSP90 inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2012.03.004openalex-snapshot
Identification of CK2 inhibitors with new scaffolds by a hybrid virtual screening approach based on Bayesian model; pharmacophore hypothesis and molecular docking
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.02.009openalex-snapshot
Pharmacophore modeling, homology modeling, and in silico screening reveal mammalian target of rapamycin inhibitory activities for sotalol, glyburide, metipranolol, sulfamethizole, glipizide, and pioglitazone
inferred← citeshttps://doi.org/10.1016/j.jmgm.2014.12.003openalex-snapshot
Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.06.008openalex-snapshot
Discovery of new human epidermal growth factor receptor-2 (HER2) inhibitors for potential use as anticancer agents via ligand-based pharmacophore modeling
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.09.004openalex-snapshot
Integration of ligand and structure based approaches for identification of novel MbtI inhibitors in Mycobacterium tuberculosis and molecular dynamics simulation studies
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.107937openalex-snapshot
Discovery of novel isoform-selective histone deacetylases 5 and 9 inhibitors through combined ligand-based pharmacophore modeling, molecular mocking, and molecular dynamics simulations for cancer treatment
inferred← citeshttps://doi.org/10.1016/j.scp.2021.100587openalex-snapshot
New green solutions against bacterial resistance: palmarosa (Cymbopogon martini) essential oil and quorum sensing
inferred← citeshttps://doi.org/10.1016/j.tet.2010.09.079openalex-snapshot
Synthesis of a cytisine/epibatidine hybrid: a radical approach
inferred← citeshttps://doi.org/10.1016/j.ymeth.2012.02.001openalex-snapshot
In silico screening of quadruplex-binding ligands
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.07.007openalex-snapshot
Hierarchical virtual screening approaches in small molecule drug discovery
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.08.010openalex-snapshot
Virtual screening strategies: Recent advances in the identification and design of anti-cancer agents
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.09.004openalex-snapshot
Recent advances in structure-based drug design and virtual screening of VEGFR tyrosine kinase inhibitors
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/10.1016/s0014-827x(00)00072-0openalex-snapshot
Building a pharmacophore model for a novel class of antitubercular compounds
inferred← citeshttps://doi.org/10.1016/s0065-7743(03)38031-5openalex-snapshot
Chppter 30. Recent advances in virtual ligand screening
inferred← citeshttps://doi.org/10.1016/s0065-7743(08)60590-4openalex-snapshot
Chapter 28. Recent Developments in Molecular Diversity: Computational Approaches to Combinatorial Chemistry
inferred← citeshttps://doi.org/10.1016/s0922-3487(03)23004-5openalex-snapshot
Genetic algorithms in molecular modelling: a review
inferred← citeshttps://doi.org/10.1016/s0968-0896(01)00247-4openalex-snapshot
Three-Dimensional common-Feature hypotheses for octopamine agonist 2-(arylimino)imidazolidines
inferred← citeshttps://doi.org/10.1016/s1093-3263(02)00124-9openalex-snapshot
Three-dimensional common-feature hypotheses for octopamine agonist arylethanolamines
inferred← citeshttps://doi.org/10.1016/s1093-3263(97)00003-xopenalex-snapshot
A molecular field-based similarity approach to pharmacophoric pattern recognition
inferred← citeshttps://doi.org/10.1016/s1093-3263(97)00080-6openalex-snapshot
Using a Genetic Algorithm to Identify Common Structural Features in Sets of Ligands
inferred← citeshttps://doi.org/10.1016/s1359-6446(03)02747-8openalex-snapshot
Increasing the efficiency of small-molecule drug discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01385openalex-snapshot
DiffInt: A Diffusion Model for Structure-Based Drug Design with Explicit Hydrogen Bond Interaction Guidance
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c02939openalex-snapshot
Structure-Based Discovery of a New LpxH-Targeted Chemotype with Activity against Klebsiella pneumoniae
inferred← citeshttps://doi.org/10.1021/acsomega.1c07144openalex-snapshot
ELIXIR-A: An Interactive Visualization Tool for Multi-Target Pharmacophore Refinement
inferred← citeshttps://doi.org/10.1021/ci020368aopenalex-snapshot
Use of Catalyst Pharmacophore Models for Screening of Large Combinatorial Libraries
inferred← citeshttps://doi.org/10.1021/ci025595ropenalex-snapshot
Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity Searching
inferred← citeshttps://doi.org/10.1021/ci030031oopenalex-snapshot
Combining Ethnopharmacology and Virtual Screening for Lead Structure Discovery: COX-Inhibitors as Application Example
inferred← citeshttps://doi.org/10.1021/ci034129eopenalex-snapshot
Using Ensembles to Classify Compounds for Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci049731zopenalex-snapshot
Comparison of Conformational Analysis Techniques To Generate Pharmacophore Hypotheses Using Catalyst
inferred← citeshttps://doi.org/10.1021/ci049920hopenalex-snapshot
Comparison of 2 D Similarity and 3 D Superposition. Application to Searching a Conformational Drug Database
inferred← citeshttps://doi.org/10.1021/ci0502193openalex-snapshot
The Effects of Biasing Torsional Mutations in a Conformational GA
inferred← citeshttps://doi.org/10.1021/ci050296yopenalex-snapshot
The Use of Consensus Scoring in Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci100194kopenalex-snapshot
GAPE: An Improved Genetic Algorithm for Pharmacophore Elucidation
inferred← citeshttps://doi.org/10.1021/ci200442hopenalex-snapshot
Modeling Flexible Pharmacophores with Distance Geometry, Scoring, and Bound Stretching
inferred← citeshttps://doi.org/10.1021/ci200620hopenalex-snapshot
Protein Pharmacophore Selection Using Hydration-Site Analysis
inferred← citeshttps://doi.org/10.1021/ci300154nopenalex-snapshot
GRID-Based Three-Dimensional Pharmacophores II: PharmBench, a Benchmark Data Set for Evaluating Pharmacophore Elucidation Methods
inferred← citeshttps://doi.org/10.1021/ci400020aopenalex-snapshot
An Extensive and Diverse Set of Molecular Overlays for the Validation of Pharmacophore Programs
inferred← citeshttps://doi.org/10.1021/ci400132qopenalex-snapshot
Pharmacophore Assessment Through 3-D QSAR: Evaluation of the Predictive Ability on New Derivatives by the Application on a Series of Antitubercular Agents
inferred← citeshttps://doi.org/10.1021/ci400143ropenalex-snapshot
Exploring the Potential of Protein-Based Pharmacophore Models in Ligand Pose Prediction and Ranking
inferred← citeshttps://doi.org/10.1021/ci400742sopenalex-snapshot
Identification of Novel Serotonin Transporter Compounds by Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci500157nopenalex-snapshot
Dual Histamine H3R/Serotonin 5-HT4R Ligands with Antiamnesic Properties: Pharmacophore-Based Virtual Screening and Polypharmacology
inferred← citeshttps://doi.org/10.1021/ci600246sopenalex-snapshot
Pocket v.2: Further Developments on Receptor-Based Pharmacophore Modeling
inferred← citeshttps://doi.org/10.1021/ci600419sopenalex-snapshot
Pharmacophore Mapping of Selective Binding Affinity of Estrogen Modulators through Classical and Space Modeling Approaches: Exploration of Bridged-Cyclic Compounds with Diarylethylene Linkage
inferred← citeshttps://doi.org/10.1021/ci7000583openalex-snapshot
Recursive Distance Partitioning Algorithm for Common Pharmacophore Identification
inferred← citeshttps://doi.org/10.1021/ci700136xopenalex-snapshot
CAESAR: A New Conformer Generation Algorithm Based on Recursive Buildup and Local Rotational Symmetry Consideration
inferred← citeshttps://doi.org/10.1021/ci800105popenalex-snapshot
Targets Looking for Drugs: A Multistep Computational Protocol for the Development of Structure-Based Pharmacophores and Their Applications for Hit Discovery
inferred← citeshttps://doi.org/10.1021/ci8002478openalex-snapshot
Common Pharmacophore Identification Using Frequent Clique Detection Algorithm
inferred← citeshttps://doi.org/10.1021/ci900109nopenalex-snapshot
Elucidating Molecular Overlays from Pairwise Alignments Using a Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/ci900263dopenalex-snapshot
Novel Approach for Efficient Pharmacophore-Based Virtual Screening: Method and Applications
inferred← citeshttps://doi.org/10.1021/ci9002816openalex-snapshot
Multiobjective Optimization of Pharmacophore Hypotheses: Bias Toward Low-Energy Conformations
inferred← citeshttps://doi.org/10.1021/ci980089gopenalex-snapshot
Recursive Partitioning Analysis of a Large Structure−Activity Data Set Using Three-Dimensional Descriptors
inferred← citeshttps://doi.org/10.1021/ci980159jopenalex-snapshot
Pharmacophore Fingerprinting. 1. Application to QSAR and Focused Library Design
inferred← citeshttps://doi.org/10.1021/ci990313hopenalex-snapshot
Pharmacophore Fingerprinting. 2. Application to Primary Library Design
inferred← citeshttps://doi.org/10.1021/ci990327nopenalex-snapshot
Automated Pharmacophore Identification for Large Chemical Data Sets
inferred← citeshttps://doi.org/10.1021/cr100064sopenalex-snapshot
Mechanisms and Synthetic Modulators of AHL-Dependent Gene Regulation
inferred← citeshttps://doi.org/10.1021/jm010494qopenalex-snapshot
Evaluation of a Novel Shape-Based Computational Filter for Lead Evolution: Application to Thrombin Inhibitors
inferred← citeshttps://doi.org/10.1021/jm011087hopenalex-snapshot
Antifungal Agents. 10. New Derivatives of 1-[(Aryl)[4-aryl-1H-pyrrol-3-yl]methyl]-1H-imidazole, Synthesis, Anti-Candida Activity, and Quantitative Structure−Analysis Relationship Studies
inferred← citeshttps://doi.org/10.1021/jm020576uopenalex-snapshot
Three Dimensional Pharmacophore Modeling of Human CYP17 Inhibitors. Potential Agents for Prostate Cancer Therapy
inferred← citeshttps://doi.org/10.1021/jm031041jopenalex-snapshot
Chemical Function Based Pharmacophore Generation of Endothelin-A Selective Receptor Antagonists
inferred← citeshttps://doi.org/10.1021/jm049066lopenalex-snapshot
Conformation Mining: An Algorithm for Finding Biologically Relevant Conformations
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