Enumerating molecules.

Visco, Donald Patrick, Jr. (, . Tennessee Technological University, Cookeville, TN) ; Faulon, Jean-Loup Michel ; Roe, Diana C.

Sandia National Laboratories

关键词: Computational Biology.;    Design;    37 Inorganic, Organic, Physical And Analytical Chemistry;    Molecular Structure;    Sampling;   

DOI  :  10.2172/918764
RP-ID  :  SAND2004-0960
RP-ID  :  AC04-94AL85000
RP-ID  :  918764

美国|英语

来源: UNT Digital Library

【 摘 要 】

This report is a comprehensive review of the field of molecular enumeration from early isomer counting theories to evolutionary algorithms that design molecules in silico. The core of the review is a detail account on how molecules are counted, enumerated, and sampled. The practical applications of molecular enumeration are also reviewed for chemical information, structure elucidation, molecular design, and combinatorial library design purposes. This review is to appear as a chapter in Reviews in Computational Chemistry volume 21 edited by Kenny B. Lipkowitz.