By Arup Ghose, Vellerkad Viswanadhan
This article lines advancements in rational drug discovery and combinatorial library layout with contributions from 50 top scientists in academia and who provide insurance of uncomplicated rules, layout recommendations, methodologies, software program instruments and algorithms, and purposes. It outlines the basics of pharmacophore modelling and 3D Quantitative Structure-Activity Relationships (QSAR), classical QSAR, and aim protein structure-based layout tools.
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Extra resources for Combinatorial Library Design and Evaluation: Principles, Software, Tools, and Applications in Drug Discovery
Among the many useful concepts highlighted by this work, the use of a large library directed toward one target (sstr2), to identify initial leads to guide the design of follow-up libraries is particularly noteworthy. VII. MOVING BEYOND AFFINITY: OPTIMIZATION LIBRARIES It is relatively common in drug discovery programs for high affinity leads to fail owing to poor pharmacokinetic performance. Because of this, an increasing number of high throughput synthesis applications are surfacing in the area of lead optimization, where the modification of pharmacokinetic properties is the primary objective.
Mayer JP, Lewis GS, McGee C, Bankaitis-Davis D. Solid-phase synthesis of benzimidazoles. Tetrahedron Lett 1998; 39:6655–6658. Tumelty D, Schwarz MK, Needels MC. Solid-phase synthesis of substituted 1phenyl-2-aminomethyl-benzimidazoles and 1-phenyl-2-thiomethyl-benzimidazoles. Tetrahedron Lett 1998; 39:7467–7470. Lee J, Gauthier D, Rivero RA. Solid phase synthesis of 1-alkyl-2-alkylthio-5-carbamoylbenzimidazoles. Tetrahedron Lett 1998; 39:201–204. Lee J, Murray WV, Rivero RA. Solid phase synthesis of 3,4-disubstituted-7-carbamoyl-1,2,3,4-tetrahydroquinoxalin-2-ones.
Leads for FPT have been identified by using rational drug design. One of the privileged structural arrangements that allow biasing toward FPT is a thiol, which serves to mimic a critical cysteine residue in the natural substrate. The same privileged functional group is ultimately a detriment to drug development owing to its metabolic susceptibility. Figure 36 shows the C-terminal tetrapeptide of Ras and the lead that was designed to mimic it. Figure 37 compound. Parallel synthesis was used to search for a non-thiol-containing lead Concepts and Implementation Strategies Figure 38 39 Further optimization of a library-generated lead through medicinal chemistry.