Virtual combinatorial library generation

Ivanciuc, O. and Klein, D.J. (2002b) Computing Wiener-type indices for virtual combinatorial libraries generated from heteroatom-containmg building blocks./. Chem. Inf. Comput. Sci., 42,8-22. 

Hue, I. Lehn, J. M. Virtual combinatorial libraries Dynamic generation of molecular and supramolecular diversity by self-assembly. Proc. Natl. Acad. Sci. U.S.A. 1997,94,2106-2110. 

Generation of a virtual combinatorial library by finding substituents of a custom scaffold that can be accommodated in the binding site of a molecular target or meet other 3D structural criteria. Once the virtual library is synthesized in the computer, individual members can be selected using structural or additional criteria and synthesized using automated equipment. 

Varnek, A., Fourches, D., Solov ev, V.P. et al. 2004. In Silico design of new uranyl extractants based on phosphoryl-containing podands QSPR studies, generation and screening of virtual combinatorial library and experimental tests. J. Chem. Inf. Comput. Sci. 44 (4) 1365-1382. 

G. Wolber, T. Langer. Comb Gen a novel software package for the rapid generation of virtual combinatorial libraries. In Rational Approaches to Drug Design, H.-D. Holtje and W. Sippl (eds), Prous Science, Barcelona, Spain, 2000, pp. 390-399. 

When the three-dimensional structure of the target receptor is known, receptor-based techniques can be applied to combinatorial library design. We adapted the combiBUILD program from the original BUILDER program to generate and evaluate these virtual combinatorial libraries. It was developed for the case where the orientation of the scaffold in the active site is known, and therefore focuses on examining the conformations of the... 

Zotchev SB, Stepanchikova AV, Sergeyko AP, Sobolev BN, Filimonov DA, Poroikov VV (2006) Rational Design of Macrolides by Virtual Screening of Combinatorial Libraries Generated Through in silico Manipulation of Polyketide Synthases. J Med Chem 49 2077... 

Combinatorial Library Generation and Virtual Sereening/Designing... 

In Silico Techniques are shown in Boxes viz, structure-based designing Pharmacophore-based designing and combinatorial Library generation and virtual screening/designing]... 

Generation of large collections of compound libraries by systematic combination of smaller building blocks. Large virtual combinatorial libraries are often created in the form of fragment spaces. 

Fig. 3. Dynamic generation of virtual combinatorial libraries. Top Casting process receptor-induced self-assembly of the complementary substrate from a collection of components serving as building blocks it amounts to the selection of the optimal substrate from a virtual substrate hbrary. Bottom Molding process substrate-induced self-assembly of the complementary receptor from a collection of structural components it amounts to the selection of the optimal receptor from a virtual receptor Hbrary. The diverse potential constituents of the Hbraries center, top and bottom) are either covalently Unked or noncovalently bound, reversibly generated species that may or may not exist in significant amount(s) in the free state, in absence of the partner. The components may either be directly connected or assemble reversibly on polyfunctional supporting frameworks of various structural types.

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