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Literature DB >> 8739258

The role of structure-based ligand design and molecular modelling in drug discovery.

Abstract

Structure-based ligand design is a technique that is used in the initial stages of a drug development programme. The role of various computational methods in the characterization of the chemical properties and behaviour of molecular systems is discussed. The determination of the three-dimensional properties of small molecules and macromolecular receptor structures is a core activity in the efforts towards a better understanding of structure-activity relationships.

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Year: 1996 PMID： 8739258 DOI： 10.1007/bf00579706

Source DB: PubMed Journal: Pharm World Sci ISSN： 0928-1231

14 in total

1. The computer program LUDI: a new method for the de novo design of enzyme inhibitors.

Authors: H J Böhm
Journal: J Comput Aided Mol Des Date: 1992-02 Impact factor: 3.686

2. The Protein Data Bank: a computer-based archival file for macromolecular structures.

Authors: F C Bernstein; T F Koetzle; G J Williams; E F Meyer; M D Brice; J R Rodgers; O Kennard; T Shimanouchi; M Tasumi
Journal: J Mol Biol Date: 1977-05-25 Impact factor: 5.469

Review 3. Strategies for indirect computer-aided drug design.

Authors: G H Loew; H O Villar; I Alkorta
Journal: Pharm Res Date: 1993-04 Impact factor: 4.200

4. Discovery of nanomolar ligands for 7-transmembrane G-protein-coupled receptors from a diverse N-(substituted)glycine peptoid library.

Authors: R N Zuckermann; E J Martin; D C Spellmeyer; G B Stauber; K R Shoemaker; J M Kerr; G M Figliozzi; D A Goff; M A Siani; R J Simon
Journal: J Med Chem Date: 1994-08-19 Impact factor: 7.446

5. The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure.

Authors: H J Böhm
Journal: J Comput Aided Mol Des Date: 1994-06 Impact factor: 3.686

6. Automated molecular design: a new fragment-joining algorithm.

Authors: A R Leach; S R Kilvington
Journal: J Comput Aided Mol Des Date: 1994-06 Impact factor: 3.686

7. Rational design of potent, bioavailable, nonpeptide cyclic ureas as HIV protease inhibitors.

Authors: P Y Lam; P K Jadhav; C J Eyermann; C N Hodge; Y Ru; L T Bacheler; J L Meek; M J Otto; M M Rayner; Y N Wong
Journal: Science Date: 1994-01-21 Impact factor: 47.728

8. A quantitative structure-activity relationship and molecular graphics analysis of hydrophobic effects in the interactions of inhibitors with alcohol dehydrogenase.

Authors: C Hansch; T Klein; J McClarin; R Langridge; N W Cornell
Journal: J Med Chem Date: 1986-05 Impact factor: 7.446

9. Does the solid-state structure of endothelin-1 provide insights concerning the solution-state conformational equilibrium?

Authors: G M Lee; C Chen; T M Marschner; N H Andersen
Journal: FEBS Lett Date: 1994-11-28 Impact factor: 4.124