Rose PW.
Abstr Meet Groups Stud Struct AIDS Relat Syst Their Appl Target Drug Des. 1996 Jun 25-27; no pagination..
Agouron Pharmaceuticals, San Diego, CA. Fax: (619) 622-3299. E-mail: rose@agouron.com.
De novo Screening is the process of computationally generating a target biased virtual library of fragments, docking the fragments into a target protein and rank ordering the fragments based on the interaction energy with the protein. A fast empirical method has been developed to screen and rank order large sets of compounds. The method to estimate interaction energies has been derived from a large number of protein-ligand complex crystal structures. We demonstrate how this approach is able to rediscover scaffolds of known inhibitors.
Publication Types:
Keywords:
- Crystallization
- Lead
- Libraries, Digital
- Ligands
- Mass Screening
- Proteins
Other ID:
UI: 102225563
From Meeting Abstracts