Automated molecule editing in molecular design

被引：8

作者：

Kenny, Peter W. ^{[1
]}

Montanari, Carlos A. ^{[1
]}

Prokopczyk, Igor M. ^{[1
]}

Sala, Fernanda A. ^{[1
]}

Sartori, Geraldo Rodrigues ^{[1
]}

机构：

[1] Univ Sao Paulo, Grp Estudos Quim Med NEQUIMED, Inst Quim Sao Carlos, BR-13566590 Sao Carlos, SP, Brazil

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 2013年 / 27卷 / 08期

基金：

巴西圣保罗研究基金会;

关键词：

Ionization; Matched molecular pair; Molecule editor; SMIRKS; Structure standardization; Tautomer; MEDICINAL CHEMISTRY; PAIRS; ALGORITHM; ENERGY; BIOISOSTERISM; OPTIMIZATION; TAUTOMERISM; INFORMATION; VALIDATION; SOLUBILITY;

D O I：

10.1007/s10822-013-9676-0

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The ability to modify chemical structures in an automated and controlled manner is useful in molecular design. This Perspective introduces the MUDO molecule editor and shows how automated molecule editing can be used to standardize structures, enumerate tautomeric and ionization states, identify matched molecular pairs. Unlike its predecessor Leatherface, MUDO can also process 3D structures and this capability can be used to link non-covalently docked ligands to proteins.

引用

页码：655 / 664

页数：10

共 57 条

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