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Rational Drug Design Techniques

by: Evan Roberts

Rational Drug Design Techniques CH 405/505

Marketplace > University of Alabama - Tuscaloosa > Chemistry > CH 405/505 > Rational Drug Design Techniques
Evan Roberts
GPA 3.57
Medicinal Chemistry
Timothy Snowden

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About this Document

These notes & handouts describe rational drug design techniques including pharmacophore mapping and structure-based (de novo) drug design. Considerations of how to vary a starting compound to find ...
Medicinal Chemistry
Timothy Snowden
Class Notes
25 ?




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This 13 page Class Notes was uploaded by Evan Roberts on Friday February 27, 2015. The Class Notes belongs to CH 405/505 at University of Alabama - Tuscaloosa taught by Timothy Snowden in Spring2015. Since its upload, it has received 104 views. For similar materials see Medicinal Chemistry in Chemistry at University of Alabama - Tuscaloosa.

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Date Created: 02/27/15
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muf m bf lloj39m cadhm I I an absth GQI W 4K ACLLMJ Radanal r0 4 3r IhQ Orma h o c a P quot Do Now Drug D igll Pharmamphore Mapping Process of pharmacophore determination I Choose training set of f39rmrjmmhiy gingiw Emits 39 lter v g More is belte1 Siartwith most stem comicmi i i quot irt u V u I 39 11M of betternoiency Hh h39 Esphag SAK f i 5 j39 if r 2 Lock in bliioactwe low energy conformations Ii ii 1 d 7 39 39 3 Superimpose and determine common abstractions I 4 Validatetest against r r 39 70M thouM outVIN naeft V63 Re ne as new validated actives become known Nomi Drug Pharmaco plmre Mapping I39I v 39 W I Idontlfy WW 0 cemrl V Ikd an pharmacophoro triangles Identify I j ltrquot 1 i V 1 a i39 a 5 Hbond acceptor 125a Vi quoti Aromatic ahuwnz h centre Hbnnd 339 acceptor ho L n 1 WWW WW Focus m cmer 9 r in TMNR V WW mung Ems ar il N ASHMG W inkrnodi mj g TLIQJ I Aggrastat Glycoprotin IIbIIIa inhibitor on blood platelet surfaces antiplatelet drug Developed through pharmacophore mappingvirtual screening Key Considerations Avoid designing structures that g i the binding site experimental error in crystal structures amp many proteins are exible different binding modes from predicted space needed for drug optimisation 0 Fle bu non e s are better than rigid allows alternative binding modes exibility will be optimized later a as 3 ahmrm eonAH in frJ he bk Synthetic feasibility Stable conformations Energy of desolvation vs Manual Operator directs study quotAHDWS input of designeris ideas MW PD P1 4 333 iUseful for identi cation of few potential hits Slow and limited to designer s originality tnted Program is automated No 64 introduced by operator Useful for generating a l as H Um r of possible hits Identi es not6 structures Mfwhn39f adwnhkx oMay generate Mfrs e lagsmi I 1 for synthesis Scoring structures for binding strengths is Unre limbQ many rm were m Onkl quot6 0239 We as A Compogndy EmPl39rg39ca i7roWHP S OS compoun 5 was Lag Lao was POMC I 4 LJ 0 BI Oavu q 5 2 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