Chapter 27 Molecular Modeling as an Aid to Drug Design and Discovery

摘要: Publisher Summary This chapter discusses significant recent applications of this methodology and some promising new developments. Recent bibliographies molecular graphics theoretical calculations in pharmacology contain more complete sets references relevant to drug design discovery. The modeling studies bioactive conformations drugs; 3D pharmacophore patterns, particularly for receptor agonists antagonists; inhibitor design, when a enzyme structure is available; mapping; and, finally, protein genetic engineering. computational aids surveyed here are growing sophistication, relevance “real-world” medicinal chemical research problems dissemination into the working pharmaceutical environment. A number other macromolecular structures becoming available from X-ray crystallography. Logically, these continue be exploited potential inhibitors. systematic method “screening” rigid ligands (taken data base structures) complementarity shape an active site has been developed, as well allowing partial conformational flexibility “docking” process. Major current future trends include reduction hardware software cost using methods, increased ease use, integration programs with chemistry applications, such biological handling.