02465nam 2200541 a 450 991083008070332120230725052923.01-283-14059-497866131405933-527-63332-43-527-63333-23-527-32636-7(CKB)3440000000000192(EBL)700916(SSID)ssj0000507333(PQKBManifestationID)11358727(PQKBTitleCode)TC0000507333(PQKBWorkID)10545725(PQKB)11551529(MiAaPQ)EBC700916(OCoLC)729731877(EXLCZ)99344000000000019220120111d2011 uy 0engur|n|---|||||txtccrVirtual screening[electronic resource] principles, challenges, and practical guidelines /edited by Christoph SotrifferWeinheim Wiley-VCH20111 online resource (551 p.)Methods and principles in medicinal chemistry ;v. 48Description based upon print version of record.Includes bibliographical references and index.pt. 1. Principles -- pt. 2. Challenges -- pt. 3. Applications and practical guidelines -- pt. 4. Scenarios and case studies : routes to success.Drug discovery is all about finding small molecules that interact in a desired way with larger molecules, namely proteins and other macromolecules in the human body. If the three-dimensional structures of both the small and large molecule are known, their interaction can be tested by computer simulation with a reasonable degree of accuracy. Alternatively, if active ligands are already available, molecular similarity searches can be used to find new molecules. This virtual screening can even be applied to compounds that have yet to be synthesized, as opposed to ""real"" screening that requires Methods and principles in medicinal chemistry ;v. 48.High throughput screening (Drug development)Computer simulationHigh throughput screening (Drug development)Computer simulation.615.1900113Sotriffer Christoph1672756MiAaPQMiAaPQMiAaPQBOOK9910830080703321Virtual screening4036308UNINA