J Chem Inf Model - Natural product-like virtual libraries: recursive atom-based enumeration.

Tópicos

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{ ehr(2073) health(1662) electron(1139) }
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{ signal(2180) analysi(812) frequenc(800) }
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{ gene(2352) biolog(1181) express(1162) }
{ first(2504) two(1366) second(1323) }
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{ survey(1388) particip(1329) question(1065) }
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{ activ(1452) weight(1219) physic(1104) }
{ method(2212) result(1239) propos(1039) }

Resumo

A new molecular enumerator is described that allows chemically and architecturally diverse sets of natural product-like and drug-like structures to be generated from a core structure as simple as a single carbon atom or as complex as a polycyclic ring system. Integrated with a rudimentary machine-learning algorithm, the enumerator has the ability to assemble biased virtual libraries enriched in compounds predicted to meet target criteria. The ability to dynamically generate relatively small focused libraries in a recursive manner could reduce the computational time and infrastructure necessary to construct and manage extremely large static libraries. Depending on enumeration conditions, natural product-like structures can be produced with a wide range of heterocyclic and alicyclic ring assemblies. Because natural products represent a proven source of validated structures for identifying and designing new drug candidates, mimicking the structural and topological diversity found in nature with a dynamic set of virtual natural product-like compounds may facilitate the creation of new ideas for novel, biologically relevant lead structures in areas of uncharted chemical space.

Resumo Limpo

new molecular enumer describ allow chemic architectur divers set natur productlik druglik structur generat core structur simpl singl carbon atom complex polycycl ring system integr rudimentari machinelearn algorithm enumer abil assembl bias virtual librari enrich compound predict meet target criteria abil dynam generat relat small focus librari recurs manner reduc comput time infrastructur necessari construct manag extrem larg static librari depend enumer condit natur productlik structur can produc wide rang heterocycl alicycl ring assembl natur product repres proven sourc valid structur identifi design new drug candid mimick structur topolog divers found natur dynam set virtual natur productlik compound may facilit creation new idea novel biolog relev lead structur area unchart chemic space

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