PRO_SELECT: Combining structure-based drug design and combinatorial chemistry for rapid lead discovery. 1. Technology
Explore this paper's citation graph
Summary
A novel methodology, PRO_SELECT, which combines elements of structure-based drug design and combinatorial chemistry to create a new paradigm for accelerated lead discovery is described, which generates a library of synthetically accessible molecules, which may be prioritised for synthesis and assay.
- Type
- article
- Published
- 1997-03-01
- Cited by
- 71
- References
- 80
- OpenAlex
- https://openalex.org/W9089436
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:14296905
Keywords
Information and Communications Technology, Process (computing), Information technology, Knowledge management, Business
References
- Computational methods to predict binding free energy in ligand-receptor complexes.
- Receptor surface models. 1. Definition and construction.
- SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
- A Fast Algorithm For Selecting Sets Of Dissimilar Molecules From Large Chemical Databases
- Measuring diversity: experimental design of combinatorial libraries for drug discovery.
- Rational design of potent, bioavailable, nonpeptide cyclic ureas as HIV protease inhibitors.
- The coagulation cascade: initiation, maintenance, and regulation.
- Applications of combinatorial technologies to drug discovery. 2. Combinatorial organic synthesis, library screening strategies, and future directions.
- PRO_LIGAND: An approach to de novo molecular design. 3. A genetic algorithm for structure refinement
- De novo design of enzyme inhibitors by Monte Carlo ligand generation.
- Multiple Highly Diverse Structures Complementary to Enzyme Binding Sites: Results of Extensive Application of a de Novo Design Method Incorporating Combinatorial Growth
- The use of composite crystal-field environments in molecular recognition and the de novo design of protein ligands.
- Structure-Based Molecular Design
- Use of Structure-Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
- PRO_LIGAND: An Approach to de Novo Molecular Design, 5. Tools for the Analysis of Generated Structures
- ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGES
- Automatic creation of drug candidate structures based on receptor structure. Starting point for artificial lead generation
- Application of Genetic Algorithms to Combinatorial Synthesis: A Computational Approach to Lead Identification and Lead Optimization†,∇
- The NEWLEAD program: a new method for the design of candidate structures from pharmacophoric hypotheses.
- Optimization of the Biological Activity of Combinatorial Compound Libraries by a Genetic Algorithm
Cited by
- A very large diversity space of synthetically accessible compounds for use with drug design programs
- Docking methods for structure-based library design.
- Microsystem Technology
- Chemical Library Design
- Small Molecule — Protein Interactions
- COMBINATORIAL LIBRARY DESIGN OF MUTATION-RESISTANT HIV PROTEASE INHIBITORS.
- Fragment-Based De Novo Design of Cyclin-Dependent Kinase 2 Inhibitors.
- Structure-based inhibitor design.
- DREAM++: Flexible docking program for virtual combinatorial libraries
- De novo drug design.
- Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
- Virtual screening and fast automated docking methods.
- ELECT++: Faster conformational search method for docking flexible molecules using molecular similarity
- Structure-based combinatorial library design: methodologies and applications.
- Design, docking, and evaluation of multiple libraries against multiple targets
- The enumeration of chemical space
- The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA
- Docking, virtual high throughput screening and in silico fragment-based drug design
- Enabling future drug discovery by de novo design
- Incorporating Virtual Reactions into a Logic-based Ligand-based Virtual Screening Method to Discover New Leads