Curr Comput Aided Drug Des - Development of Chemical Compound Libraries for In Silico Drug Screening.

Tópicos

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Resumo

Chemical compound libraries are the basic database for virtual (in silico) drug screening, and the number of entries has reached 20 million. Many drug-like compound libraries for virtual drug screening have been developed and released. In this review, the process of constructing a database for virtual screening is reviewed, and several popular databases are introduced. Several kinds of focused libraries have been developed. The author has developed databases for metalloproteases, and the details of the libraries are described. The library for metalloproteases was developed by improving the generation of the dominant-ion forms. For instance, the SH group is treated as S- in this library while all SH groups are protonated in the conventional libraries. In addition, metal complexes were examined as new candidates of drug-like compounds. Finally, a method for generating chemical space is introduced, and the diversity of compound libraries is discussed.

Resumo Limpo

chemic compound librari basic databas virtual silico drug screen number entri reach million mani druglik compound librari virtual drug screen develop releas review process construct databas virtual screen review sever popular databas introduc sever kind focus librari develop author develop databas metalloproteas detail librari describ librari metalloproteas develop improv generat dominant form instanc sh group treat s librari sh group proton convent librari addit metal complex examin new candid druglik compound final method generat chemic space introduc divers compound librari discuss

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