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Novel Approach for Efficient Pharmacophore-Based Virtual Screening: Method and Applications

https://doi.org/10.1021/ci900263d
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What this work says

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

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GPCR Antitarget Modeling: Pharmacophore Models for Biogenic Amine Binding GPCRs to Avoid GPCR‐Mediated Side Effects
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Deterministic Pharmacophore Detection Via Multiple Flexible Alignment of Drug-Like Molecules
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A genetic algorithm for flexible molecular overlay and pharmacophore elucidation
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A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists
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The Search for the Spatial and Electronic Requirements of a Drug
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Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques
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A marriage made in torsional space: using GALAHAD models to drive pharmacophore multiplet searches
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Efficient overlay of small organic molecules using 3D pharmacophores
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GALAHAD: 1. Pharmacophore identification by hypermolecular alignment of ligands in 3D
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PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
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A geometric approach to macromolecule-ligand interactions
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Molecule-pharmacophore superpositioning and pattern matching in computational drug design
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Checking the Projection Display of Multivariate Data with Colored Graphs
inferredcites →https://doi.org/10.1016/s0734-189x(87)80147-0openalex-snapshot
Object recognition and localization via pose clustering
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RAPID: Randomized pharmacophore identification for drug design
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Using a Genetic Algorithm to Identify Common Structural Features in Sets of Ligands
inferredcites →https://doi.org/10.1016/s1359-6446(04)02939-3openalex-snapshot
Novel technologies for virtual screening
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Computer-assisted examination of compounds for common three-dimensional substructures
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Algorithms for the identification of three-dimensional maximal common substructures
inferredcites →https://doi.org/10.1021/ci050427vopenalex-snapshot
PharmID: Pharmacophore Identification Using Gibbs Sampling
inferredcites →https://doi.org/10.1021/ci7000583openalex-snapshot
Recursive Distance Partitioning Algorithm for Common Pharmacophore Identification
inferredcites →https://doi.org/10.1021/ci8002478openalex-snapshot
Common Pharmacophore Identification Using Frequent Clique Detection Algorithm
inferredcites →https://doi.org/10.1021/ci950273ropenalex-snapshot
Identification of Common Functional Configurations Among Molecules
inferredcites →https://doi.org/10.1021/ci970438ropenalex-snapshot
Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method
inferredcites →https://doi.org/10.1021/ci990327nopenalex-snapshot
Automated Pharmacophore Identification for Large Chemical Data Sets
inferredcites →https://doi.org/10.1021/jm050078wopenalex-snapshot
Multiple-Ligand-Based Virtual Screening: Methods and Applications of the MTree Approach
inferredcites →https://doi.org/10.1021/jm050090oopenalex-snapshot
Virtual Screening of Biogenic Amine-Binding G-Protein Coupled Receptors: Comparative Evaluation of Protein- and Ligand-Based Virtual Screening Protocols
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm981037lopenalex-snapshot
F lex S: A Method for Fast Flexible Ligand Superposition
inferredcites →https://doi.org/10.1023/a:1007959729800openalex-snapshot
Time-efficient flexible superposition of medium-sized molecules
inferredcites →https://doi.org/10.1023/a:1011115820450openalex-snapshot
DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
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Fast 3D molecular superposition and similarity search in databases of flexible molecules
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Virtual screening of chemical libraries
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Chemogenomic approaches to rational drug design
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Chemogenomic approaches to drug discovery: similar receptors bind similar ligands
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The Multiple Common Point Set Problem and Its Application to Molecule Binding Pattern Detection
inferredcites →https://doi.org/10.1089/cmb.2007.0130openalex-snapshot
Deterministic Pharmacophore Detection via Multiple Flexible Alignment of Drug-Like Molecules
inferredcites →https://doi.org/10.1186/1471-2105-7-293openalex-snapshot
Representation of target-bound drugs by computed conformers: implications for conformational libraries
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Recognition of Largest Common Structural Fragment among a Variety of Chemical Structures
inferredcites →https://doi.org/10.2174/0929867013372481openalex-snapshot
Pharmacophore Modeling and Three-dimensional Database Searching for Drug Design Using Catalyst
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Pharmacophore Modeling and Three Dimensional Database Searching for Drug Design Using Catalyst: Recent Advances
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Predicting Molecular Interactions in silico: I. A Guide to Pharmacophore Identification and its Applications to Drug Design
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Pharmacophore-Based Virtual Screening

What points at this work

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

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Pharmacophore Models for Virtual Screening
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Receptor-based pharmacophore tool for design and development of next-generation drugs
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Recent advances in pharmacophore modeling and its application to anti-influenza drug discovery
inferred← citeshttps://doi.org/10.1517/17460441003592072openalex-snapshot
Pharmacophore-based virtual screening: a review of recent applications
inferred← citeshttps://doi.org/10.18297/etd/627openalex-snapshot
Determination of in silico rules for predicting small molecule binding behavior to nucleic acids in vitro.
inferred← citeshttps://doi.org/10.19113/sdufenbed.871423openalex-snapshot
Molecular Docking Analysis of Used Drugs for the Treatment of Cancer
inferred← citeshttps://doi.org/10.21203/rs.3.rs-2057050/v1openalex-snapshot
Insilico Analysis of pathogenic genes as a major rescue of Candida albicans
inferred← citeshttps://doi.org/10.21203/rs.3.rs-784343/v1openalex-snapshot
Identification of Potential Carboxylic Acid-Containing Drug Candidate to Design Novel Competitive NDM Inhibitors: An In-Silico Approach Comprising Combined Virtual Screening and Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.2174/0109298665361116250121103146openalex-snapshot
Comparative In silico and In vitro Studies of Novel Zinc/Tin Metal Coordinates Bearing BRCA-1 Mimetics on WTp53 and MTp53 Proteins
inferred← citeshttps://doi.org/10.2174/1381612822666151125000550openalex-snapshot
Computer Aided Drug Design: Success and Limitations
inferred← citeshttps://doi.org/10.2174/1568026611313090006openalex-snapshot
Methods and Applications of Structure Based Pharmacophores in Drug Discovery
inferred← citeshttps://doi.org/10.2174/1568026619666190520083655openalex-snapshot
Identification of Essential 2D and 3D Chemical Features for Discovery of the Novel Tubulin Polymerization Inhibitors
inferred← citeshttps://doi.org/10.2174/1570159x20666220830105350openalex-snapshot
Virtual Screening-Based Drug Development for the Treatment of Nervous System Diseases
inferred← citeshttps://doi.org/10.2174/1570180819666220516123249openalex-snapshot
Molecular Docking Simulation-based Pharmacophore Modeling to Design Translation Inhibitors Targeting c-di-GMP Riboswitch of Vibrio cholera
inferred← citeshttps://doi.org/10.22178/pos.74-6openalex-snapshot
Exploring Cheminformatic Toolsets for Predicting the Dermal Toxicity of Furanocoumarins
inferred← citeshttps://doi.org/10.22487/j24428744..v.i.15036openalex-snapshot
Pemodelan Farmakofor untuk Identifikasi Inhibitor Heat Shock Proteins-90 (HSP-90)
inferred← citeshttps://doi.org/10.22487/j24428744.2020.v6.i2.15036openalex-snapshot
Pemodelan Farmakofor untuk Identifikasi Inhibitor Heat Shock Proteins-90 (HSP-90)
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-dkvf8openalex-snapshot
3D-Pharma, A Ligand-based Virtual Screening toolusing 3D Pharmacophore Fingerprints
inferred← citeshttps://doi.org/10.33483/jfpau.1090546openalex-snapshot
DEVELOPMENT OF NEW CYCLOPHILIN D RECEPTOR INHIBITORS FOR THE TREATMENT OF MULTIPLE SCLEROSIS
inferred← citeshttps://doi.org/10.3389/fnmol.2023.1336004openalex-snapshot
Targeting ion channels with ultra-large library screening for hit discovery
inferred← citeshttps://doi.org/10.3390/ijms20030548openalex-snapshot
Structural Perspective on Revealing and Altering Molecular Functions of Genetic Variants Linked with Diseases
inferred← citeshttps://doi.org/10.3390/ijms21176411openalex-snapshot
Application of Various Molecular Modelling Methods in the Study of Estrogens and Xenoestrogens
inferred← citeshttps://doi.org/10.3390/ijms232214401openalex-snapshot
Design, Synthesis and Pharmacological Evaluation of Novel C2,C3-Quinoxaline Derivatives as Promising Anxiolytic Agents
inferred← citeshttps://doi.org/10.3390/ijms24065120openalex-snapshot
In Silico Binding of 2-Aminocyclobutanones to SARS-CoV-2 Nsp13 Helicase and Demonstration of Antiviral Activity
inferred← citeshttps://doi.org/10.3390/molecules25051245openalex-snapshot
Identification of Novel Chemical Entities for Adenosine Receptor Type 2A Using Molecular Modeling Approaches
inferred← citeshttps://doi.org/10.3390/molecules25081952openalex-snapshot
Computer-Driven Development of an in Silico Tool for Finding Selective Histone Deacetylase 1 Inhibitors
inferred← citeshttps://doi.org/10.3390/molecules26113107openalex-snapshot
Synthesis and Modeling of Ezetimibe Analogues
inferred← citeshttps://doi.org/10.36306/konjes.1000363openalex-snapshot
MS HASTALIĞININ TEDAVİSİNE YÖNELİK YENİ SFİNGOSİN-1-FOSFAT RESEPTÖR MODÜLATÖRLERİNİN GELİŞTİRİLMESİ
inferred← citeshttps://doi.org/10.48048/tis.2023.6403openalex-snapshot
Ensemble Pharmacophore Meets Molecular Docking: A Novel Screening Approach for the Identification of B-Raf Kinase Inhibitors
inferred← citeshttps://doi.org/10.51415/10321/1751openalex-snapshot
Computational and micro-analytical techniques to study the in vitro and in silico models of novel therapeutic drugs
inferred← citeshttps://doi.org/10.52711/0974-360x.2023.00745openalex-snapshot
3D-QSAR and Pharmacophoric study on 2,6-Disubstituted Thiazolo [4,5-b] Pyridines as H3 Receptor Antagonists
inferred← citeshttps://doi.org/10.54319/jjbs/160302openalex-snapshot
Molecular Simulations of Moringa oleifera Phytochemicals as Potential Antagonists of the Proinflammatory NF-B p50 Transcription Factor
inferred← citeshttps://doi.org/10.5935/1984-6835.20120055openalex-snapshot
Virtual Screening Strategies in Drug Design
inferred← citeshttps://doi.org/10.70675/2b288725z2446z48c5z833ezf53915cd324bopenalex-snapshot
Développement d’outils statistiques d’évaluation de méthodes de criblage virtuel : courbes de prédictivité & Screening Explorer
inferred← citeshttps://doi.org/10.70675/5f9f3534z76cez4c04z8be6z7920d2646fefopenalex-snapshot
Novel Quadruplex ligands : in silico and in vitro approaches
inferred← citeshttps://doi.org/10.70675/bd341027z4d48z4cb9z8b32z3323e774a493openalex-snapshot
Link prediction in bipartite multi-layer networks, with an application to drug-target interaction prediction
inferred← citeshttps://doi.org/10.70675/ca475487z1512z4e13z8a30z3c177c5bd627openalex-snapshot
A study of selected endocrine disrupting chemicals and their binding to host molecules with molecular modelling.
inferred← citeshttps://doi.org/10.7324/japs.2019.90702openalex-snapshot
Identification of polyketide synthase 13 inhibitor: Pharmacophore-based virtual screening and molecular dynamics simulation
inferred← citeshttps://doi.org/10.7324/japs.2023.92723openalex-snapshot
Pharmacophore-based virtual screening & molecular docking studies on selected plant constituents of Plantago major
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