LEADER 02438nam 2200541 a 450 001 9911019151003321 005 20200520144314.0 010 $a1-283-14059-4 010 $a9786613140593 010 $a3-527-63332-4 010 $a3-527-63333-2 010 $a3-527-32636-7 035 $a(CKB)3440000000000192 035 $a(EBL)700916 035 $a(SSID)ssj0000507333 035 $a(PQKBManifestationID)11358727 035 $a(PQKBTitleCode)TC0000507333 035 $a(PQKBWorkID)10545725 035 $a(PQKB)11551529 035 $a(MiAaPQ)EBC700916 035 $a(OCoLC)729731877 035 $a(EXLCZ)993440000000000192 100 $a20120111d2011 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aVirtual screening $eprinciples, challenges, and practical guidelines /$fedited by Christoph Sotriffer 210 $aWeinheim $cWiley-VCH$d2011 215 $a1 online resource (551 p.) 225 1 $aMethods and principles in medicinal chemistry ;$vv. 48 300 $aDescription based upon print version of record. 320 $aIncludes bibliographical references and index. 327 $apt. 1. Principles -- pt. 2. Challenges -- pt. 3. Applications and practical guidelines -- pt. 4. Scenarios and case studies : routes to success. 330 $aDrug discovery is all about finding small molecules that interact in a desired way with larger molecules, namely proteins and other macromolecules in the human body. If the three-dimensional structures of both the small and large molecule are known, their interaction can be tested by computer simulation with a reasonable degree of accuracy. Alternatively, if active ligands are already available, molecular similarity searches can be used to find new molecules. This virtual screening can even be applied to compounds that have yet to be synthesized, as opposed to ""real"" screening that requires 410 0$aMethods and principles in medicinal chemistry ;$vv. 48. 606 $aHigh throughput screening (Drug development)$xComputer simulation 615 0$aHigh throughput screening (Drug development)$xComputer simulation. 676 $a615.1900113 701 $aSotriffer$b Christoph$01840448 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9911019151003321 996 $aVirtual screening$94420001 997 $aUNINA