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Development of a Virtual Screening Method for Identification of “Frequent Hitters” in Compound Libraries

https://doi.org/10.1021/jm010934d
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Outgoing claims: the papers this work cites, builds on, or argues with.

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“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
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The Design of Leadlike Combinatorial Libraries
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Template-Mediated Synthesis of Polycyclic Aromatic Hydrocarbons: Cyclodehydrogenation and Planarization of a Hexaphenylbenzene Derivative at a Copper Surface
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Virtual Screening for Bioactive Molecules
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Artificial neural networks for computer-based molecular design
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Prediction of aqueous solubility for a diverse set of organic compounds based on atom-type electrotopological state indices
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HTS in the new millennium
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Reactive compounds and in vitro false positives in HTS
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Virtual screening—an overview
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Computational methods for the prediction of ‘drug-likeness’
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LeadScope: Software for Exploring Large Sets of Screening Data
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Improving the Odds in Discriminating “Drug-like” from “Non Drug-like” Compounds
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Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics
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Introduction to the Theory of Neural Computation
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Prediction of Hepatic Metabolic Clearance
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Chemometrics: statistics and computer application in analytical chemistry

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PubChem as a Source of Polypharmacology
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Beta-Strand Mimetics
inferred← citeshttps://doi.org/10.1021/cr900395yopenalex-snapshot
Update 1 of: Beta-Strand Mimetics
inferred← citeshttps://doi.org/10.1021/ja0455547openalex-snapshot
ALARM NMR: A Rapid and Robust Experimental Method To Detect Reactive False Positives in Biochemical Screens
inferred← citeshttps://doi.org/10.1021/ja802977hopenalex-snapshot
Stoichiometry and Physical Chemistry of Promiscuous Aggregate-Based Inhibitors
inferred← citeshttps://doi.org/10.1021/jm020427bopenalex-snapshot
Kinase Inhibitors: Not Just for Kinases Anymore
inferred← citeshttps://doi.org/10.1021/jm030191ropenalex-snapshot
Identification and Prediction of Promiscuous Aggregating Inhibitors among Known Drugs
inferred← citeshttps://doi.org/10.1021/jm030266ropenalex-snapshot
A Specific Mechanism of Nonspecific Inhibition
inferred← citeshttps://doi.org/10.1021/jm0408969openalex-snapshot
Range and Sensitivity as Descriptors of Molecular Property Spaces in Dynamic QSAR Analyses
inferred← citeshttps://doi.org/10.1021/jm049902ropenalex-snapshot
Deriving Knowledge through Data Mining High-Throughput Screening Data
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1021/jm060029zopenalex-snapshot
Synergy and Antagonism of Promiscuous Inhibition in Multiple-Compound Mixtures
inferred← citeshttps://doi.org/10.1021/jm061317yopenalex-snapshot
A High-Throughput Screen for Aggregation-Based Inhibition in a Large Compound Library
inferred← citeshttps://doi.org/10.1021/jm0703439openalex-snapshot
Synergy and Antagonism of Promiscuous Inhibition in Multiple-Compound Mixtures
inferred← citeshttps://doi.org/10.1021/jm100488wopenalex-snapshot
Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors
inferred← citeshttps://doi.org/10.1021/jm1008456openalex-snapshot
Investigation of the Relationship between Topology and Selectivity for Druglike Molecules
inferred← citeshttps://doi.org/10.1021/jm301848wopenalex-snapshot
On Dihydroorotate Dehydrogenases and Their Inhibitors and Uses
inferred← citeshttps://doi.org/10.1021/jm501446ropenalex-snapshot
Original 2-(3-Alkoxy-1 H -pyrazol-1-yl)pyrimidine Derivatives as Inhibitors of Human Dihydroorotate Dehydrogenase (DHODH)
inferred← citeshttps://doi.org/10.1021/jm700952vopenalex-snapshot
Surface Plasmon Resonance Based Assay for the Detection and Characterization of Promiscuous Inhibitors
inferred← citeshttps://doi.org/10.1021/jm701301mopenalex-snapshot
Fluorescence Spectroscopic Profiling of Compound Libraries
inferred← citeshttps://doi.org/10.1021/jm701500eopenalex-snapshot
Comprehensive Mechanistic Analysis of Hits from High-Throughput and Docking Screens against β-Lactamase
inferred← citeshttps://doi.org/10.1021/jm801605ropenalex-snapshot
Promiscuous Aggregate-Based Inhibitors Promote Enzyme Unfolding
inferred← citeshttps://doi.org/10.1038/nchem.2479openalex-snapshot
Counting on natural products for drug design
inferred← citeshttps://doi.org/10.1038/nchembio0308-159openalex-snapshot
Aggregator compounds confound amyloid fibrillization assay
inferred← citeshttps://doi.org/10.1038/nchembio0709-441openalex-snapshot
A crowdsourcing evaluation of the NIH chemical probes
inferred← citeshttps://doi.org/10.1038/nchembio718openalex-snapshot
High-throughput assays for promiscuous inhibitors
inferred← citeshttps://doi.org/10.1038/nrd1086openalex-snapshot
Hit and lead generation: beyond high-throughput screening
inferred← citeshttps://doi.org/10.1038/nrd1549openalex-snapshot
Docking and scoring in virtual screening for drug discovery: methods and applications
inferred← citeshttps://doi.org/10.1038/s41557-019-0234-9openalex-snapshot
Computational advances in combating colloidal aggregation in drug discovery
inferred← citeshttps://doi.org/10.1038/s41570-024-00593-3openalex-snapshot
Tackling assay interference associated with small molecules
inferred← citeshttps://doi.org/10.1038/s41598-018-36722-4openalex-snapshot
The Distribution of Standard Deviations Applied to High Throughput Screening
inferred← citeshttps://doi.org/10.1038/s41598-020-74139-0openalex-snapshot
Statistical models for identifying frequent hitters in high throughput screening
inferred← citeshttps://doi.org/10.1038/srep33477openalex-snapshot
A Novel Assay for Screening Inhibitors Targeting HIV Integrase LEDGF/p75 Interaction Based on Ni2+ Coated Magnetic Agarose Beads
inferred← citeshttps://doi.org/10.1038/srep46277openalex-snapshot
Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors
inferred← citeshttps://doi.org/10.1039/b610069bopenalex-snapshot
Fragment screening: an introduction
inferred← citeshttps://doi.org/10.1039/b616314aopenalex-snapshot
Stability and equilibria of promiscuous aggregates in high protein milieus
inferred← citeshttps://doi.org/10.1039/b917766copenalex-snapshot
A collaborative database and computational models for tuberculosis drug discovery
inferred← citeshttps://doi.org/10.1039/c2md20242eopenalex-snapshot
On the origins of drug polypharmacology
inferred← citeshttps://doi.org/10.1039/c2md20259jopenalex-snapshot
Identification of false positives in “HTS hits to lead”: The application of Bayesian models in HTS triage to rapidly deliver a series of selective TRPV4 antagonists
inferred← citeshttps://doi.org/10.1039/c3cc49681copenalex-snapshot
Screening of α-glucosidase inhibitors from green tea extracts using immobilized enzymes affinity capture combined with UHPLC-QTOF MS analysis
inferred← citeshttps://doi.org/10.1039/c5cc07506hopenalex-snapshot
Spotting and designing promiscuous ligands for drug discovery
inferred← citeshttps://doi.org/10.1039/c5ra10729fopenalex-snapshot
Multivariate statistical analysis methods in QSAR
inferred← citeshttps://doi.org/10.1039/d2dd00001fopenalex-snapshot
Nuisance small molecules under a machine-learning lens
inferred← citeshttps://doi.org/10.1089/adt.2017.838openalex-snapshot
Utility of Resazurin, Horseradish Peroxidase, and NMR Assays to Identify Redox-Related False-Positive Behavior in High-Throughput Screens
inferred← citeshttps://doi.org/10.1093/bib/bbaa194openalex-snapshot
Scopy: an integrated negative design python library for desirable HTS/VS database design
inferred← citeshttps://doi.org/10.1093/nar/gkq322openalex-snapshot
e-LEA3D: a computational-aided drug design web server
inferred← citeshttps://doi.org/10.1093/nar/gkv353openalex-snapshot
FAF-Drugs3: a web server for compound property calculation and chemical library design
inferred← citeshttps://doi.org/10.1126/scitranslmed.abd5524openalex-snapshot
Drug repurposing: Misconceptions, challenges, and opportunities for academic researchers
inferred← citeshttps://doi.org/10.11606/t.46.2016.tde-10082016-115529openalex-snapshot
Modelos de virtual Screening de inibidores da cruzaína: desenvolvimento e validação experimental
inferred← citeshttps://doi.org/10.11606/t.75.2007.tde-14052007-150816openalex-snapshot
"Planejamento de quinonas com atividade tripanossomicida"
inferred← citeshttps://doi.org/10.1177/1087057105283579openalex-snapshot
A Chemoinformatics Analysis of Hit Lists Obtained from High-Throughput Affinity-Selection Screening
inferred← citeshttps://doi.org/10.1177/1087057107299427openalex-snapshot
“Plate Cherry Picking”: A Novel Semi-Sequential Screening Paradigm for Cheaper, Faster, Information-Rich Compound Selection
inferred← citeshttps://doi.org/10.1177/1087057111407763openalex-snapshot
HTS Promiscuity Analyses for Accelerating Decision Making
inferred← citeshttps://doi.org/10.1177/1087057113476090openalex-snapshot
High-Throughput Identification of Promiscuous Inhibitors from Screening Libraries with the Use of a Thiol-Containing Fluorescent Probe
inferred← citeshttps://doi.org/10.1177/1087057113498933openalex-snapshot
Stratified High-Throughput Screening Sets Enable Flexible Screening Strategies from a Single Plated Collection
inferred← citeshttps://doi.org/10.1177/1087057113499631openalex-snapshot
On the Relationship between Molecular Hit Rates in High-Throughput Screening and Molecular Descriptors
inferred← citeshttps://doi.org/10.1186/1471-2105-9-396openalex-snapshot
FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects
inferred← citeshttps://doi.org/10.1186/1752-153x-3-s1-p2openalex-snapshot
Investigation of the incidence of "undesirable" molecular moieties for high-throughput screening compound libraries in marketed drug compounds
inferred← citeshttps://doi.org/10.1186/s12936-020-03512-1openalex-snapshot
Characterisation of plasmodial transketolases and identification of potential inhibitors: an in silico study
inferred← citeshttps://doi.org/10.1186/s13321-016-0137-3openalex-snapshot
Badapple: promiscuity patterns from noisy evidence
inferred← citeshttps://doi.org/10.1201/9780203913390.ch23openalex-snapshot
Computational Aspects of Library Design and Combinatorial Chemistry
inferred← citeshttps://doi.org/10.1201/9781420028775.pt2openalex-snapshot
Compound Selection for Virtual Screening
inferred← citeshttps://doi.org/10.1271/kagakutoseibutsu.46.859openalex-snapshot
inferred← citeshttps://doi.org/10.1273/cbij.11.52openalex-snapshot
Discovery of Novel Antimicrobial Agents Targeting the Bacterial RNA Polymerase by High-Throughput Virtual Screening
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