Enumerating molecules.

Technical Report · Thu Apr 01 04:00:00 EST 2004

DOI:https://doi.org/10.2172/918764· OSTI ID:918764

Faulon, Jean-Loup Michel; Roe, Diana C

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.

• Research Organization: Sandia National Laboratories
• Sponsoring Organization: USDOE
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 918764
• Report Number(s): SAND2004-0960
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ALGORITHMS
COMPUTER CALCULATIONS
Computational Biology.
DESIGN
ISOMERS
MOLECULAR STRUCTURE
MOLECULES
Molecular dynamics.
Molecules.
SAMPLING