Rational Combinatorial Library Design. 1. Focus-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries
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Summary
Frequency analysis of building block composition of selected virtual compounds identifies building blocks that can be used in combinatorial synthesis of chemical libraries with high similarity to the lead molecules.
- Type
- article
- Published
- 1998-03-04
- Cited by
- 71
- References
- 12
- OpenAlex
- https://openalex.org/W1998532396
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:23323798
Keywords
Focus (optics), Rational design, Combinatorial design, Computer science, Combinatorial chemistry
References
- Molecular Similarity Based on Novel Atom-Type Electrotopological State Indices
- Applications of combinatorial technologies to drug discovery. 2. Combinatorial organic synthesis, library screening strategies, and future directions.
- Use of Structure-Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
- Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors.
- Atom pairs as molecular features in structure-activity studies: definition and applications
- Chemical Similarity Using Geometric Atom Pair Descriptors
- Applications of combinatorial technologies to drug discovery. 1. Background and peptide combinatorial libraries.
- Computer code for producing Eh-pH plots of equilibrium chemical systems
- Using a Genetic Algorithm To Suggest Combinatorial Libraries
- Rapid Quantification of Molecular Diversity for Selective Database Acquisition
- Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds
- Discovery of nanomolar ligands for 7-transmembrane G-protein-coupled receptors from a diverse N-(substituted)glycine peptoid library.
- Finding Groups in Data: An Introduction to Cluster Analysis.
- 209th ACS National Meeting
Cited by
- Design of Diverse and Focused Combinatorial Libraries Using an Alternating Algorithm
- Reactant- and product-based approaches to the design of combinatorial libraries
- Development and applications of new 3D molecular descriptors
- Validation Study on an Information Driven Library Design Strategy
- Multiobjective optimization of combinatorial libraries
- Chemical Library Design
- Virtual screening of virtual libraries.
- Combinatorial peptide library methods for immunobiology research.
- Inverse quantum chemistry: Concepts and strategies for rational compound design
- Development of kNN QSAR Models for 3-Arylisoquinoline Antitumor Agents
- Reagent-based and product-based computational approaches in library design.
- Topochemical Models for Prediction of Anti-HIV Activity of 4-Benzyl Pyridinone Derivatives
- Combinatorial chemistry as a tool for drug discovery.
- Computer-Aided Molecular Design of Ionic Liquids: An Overview
- PLUMS: a Program for the Rapid Optimization of Focused Libraries
- Approaches to the design of combinatorial libraries
- Monte Carlo Methods for Small Molecule High-Throughput Experimentation
- Extraction of pharmacophore information from high-throughput screens.
- Rational Combinatorial Library Design. 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches
- GARLig: A Fully Automated Tool for Subset Selection of Large Fragment Spaces via a Self-Adaptive Genetic Algorithm
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