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Designing Compound Subsets: Comparison of Random and Rational Approaches Using Statistical Simulation

https://doi.org/10.1021/ci600382m
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What this work says

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

inferredcites →https://doi.org/10.1007/978-94-009-5819-7openalex-snapshot
Monte Carlo Methods
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
inferredcites →https://doi.org/10.1021/ci0001482openalex-snapshot
Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening
inferredcites →https://doi.org/10.1021/jm020017nopenalex-snapshot
Molecular Properties That Influence the Oral Bioavailability of Drug Candidates
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A Comparison of Physiochemical Property Profiles of Development and Marketed Oral Drugs
inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
inferredcites →https://doi.org/10.1021/jm9700878openalex-snapshot
Random or Rational Design? Evaluation of Diverse Compound Subsets from Chemical Structure Databases
inferredcites →https://doi.org/10.1177/1087057104269570openalex-snapshot
Practical Approaches to Efficient Screening: Information-Rich Screening Protocol
inferredcites →https://doi.org/10.2307/3008752openalex-snapshot
Basic Operational Research

What points at this work

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

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What Does an HTS File of the Future Look Like?
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Oxygen-containing fragments in natural products
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Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses
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Plate-based diversity subset screening: an efficient paradigm for high throughput screening of a large screening file
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Plate-based diversity subset screening generation 2: an improved paradigm for high-throughput screening of large compound files
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New directions in library design and analysis
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Electron Density Fingerprints (EDprints): Virtual Screening Using Assembled Information of Electron Density
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Accelerating Two Algorithms for Large-Scale Compound Selection on GPUs
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Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy
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Virtual Fragment Screening: Discovery of Histamine H3 Receptor Ligands Using Ligand-Based and Protein-Based Molecular Fingerprints
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Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set
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Searching Chemical Space with the Bayesian Idea Generator
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Aldehyde Oxidase: An Enzyme of Emerging Importance in Drug Discovery
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A new strategy of exploring metabolomics data using Monte Carlo tree
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A Visual Analytics Model Applied to Lead Generation Library Design in Drug Discovery
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Mining collections of compounds with Screening Assistant 2
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A Heuristic Algorithm for Plate SelectionThat Maximizes Compound Diversity
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