Advanced search
Start date
Betweenand
(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Automated molecule editing in molecular design

Full text
Author(s):
Kenny, Peter W. [1] ; Montanari, Carlos A. [1] ; Prokopczyk, Igor M. [1] ; Sala, Fernanda A. [1] ; Sartori, Geraldo Rodrigues [1]
Total Authors: 5
Affiliation:
[1] Univ Sao Paulo, Grp Estudos Quim Med NEQUIMED, Inst Quim Sao Carlos, BR-13566590 Sao Carlos, SP - Brazil
Total Affiliations: 1
Document type: Journal article
Source: Journal of Computer-Aided Molecular Design; v. 27, n. 8, p. 655-664, AUG 2013.
Web of Science Citations: 6
Abstract

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. (AU)

FAPESP's process: 11/20572-3 - Molecular design of trypanocidal agents for the treatment of Chagas Disease
Grantee:Carlos Alberto Montanari
Support type: Research Grants - Visiting Researcher Grant - International
FAPESP's process: 11/01893-3 - Optimizing trypanosomatid agents by integration of in silico, calorimetry and cell-based assays
Grantee:Carlos Alberto Montanari
Support type: Regular Research Grants