Molecular fields in drug discovery: getting old or reaching maturity?

被引：52

作者：

Cross, Simon ^{[1
]}

Cruciani, Gabriele ^{[2
]}

机构：

[1] Mol Discovery Ltd, London HA5 5NE, England

[2] Univ Perugia, Dept Chem, Lab Chemometr & Chemoinformat, I-06123 Perugia, Italy

来源：

DRUG DISCOVERY TODAY | 2010年 / 15卷 / 1-2期

关键词：

LIGAND SELECTIVITY; HUMAN CYTOCHROMES; BINDING-SITES; ACTIVE-SITE; EVER DONE; SIMILARITY; DESIGN; QSAR; GRID/CPCA; ALIGNMENT;

D O I：

10.1016/j.drudis.2008.12.006

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

With GRID first published 23 years ago, and CoMFA 20 years ago, the two most widely known methods that apply molecular fields to drug discovery are now into their third decade. Are molecular-field-based methods still applicable to modern drug discovery? Are they old and outdated? Or are they maturing into their full potential?

引用

收藏

页码：23 / 32

页数：10

相关论文

共 68 条

[1]

*ADV CHEM DEV, ACDPKA V 8 03

[2] CYP2C9 structure-metabolism relationships:: Optimizing the metabolic stability of COX-2 inhibitors [J].

Ahlstroem, Marie M. ;

Ridderstroem, Marianne ;

Zamora, Ismael ;

Luthman, Kristina .

JOURNAL OF MEDICINAL CHEMISTRY, 2007, 50 (18) :4444-4452

[3] Toward general methods of targeted library design: Topomer shape similarity searching with diverse structures as queries [J].

Andrews, KM ;

Cramer, RD .

JOURNAL OF MEDICINAL CHEMISTRY, 2000, 43 (09) :1723-1740

[4] A common reference framework for analyzing/comparing proteins and ligands. Fingerprints for ligands and proteins (FLAP): Theory and application [J].

Baroni, Massimo ;

Cruciani, Gabriele ;

Sciabola, Simone ;

Perruccio, Francesca ;

Mason, Jonathan S. .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2007, 47 (02) :279-294

[5] SHOP: Scaffold HOPping by GRID-based similarity searches [J].

Bergmann, Rikke ;

Linusson, Anna ;

Zamora, Ismael .

JOURNAL OF MEDICINAL CHEMISTRY, 2007, 50 (11) :2708-2717

[6] An innovative application of the "flexible" GRID/PCA computational method:: Study of differences in selectivity between PGAs from Escherichia coli and a Providentia rettgeri mutant [J].

Braiuca, P ;

Cruciani, G ;

Ebert, C ;

Gardossi, L ;

Linda, P .

BIOTECHNOLOGY PROGRESS, 2004, 20 (04) :1025-1031

[7] A homology model of penicillin acylase from Alcaligenes faecalis and in silico evaluation of its selectivity [J].

Braiuca, P ;

Ebert, C ;

Fischer, L ;

Gardossi, L ;

Linda, P .

CHEMBIOCHEM, 2003, 4 (07) :615-622

[8] Calcium channel antagonists discovered by a multidisciplinary approach [J].

Carosati, Emanuele ;

Cruciani, Gabriele ;

Chiarini, Alberto ;

Budriesi, Roberta ;

Ioan, Pierfranco ;

Spisani, Raffaella ;

Spinelli, Domenico ;

Cosimelli, Barbara ;

Fusi, Fabio ;

Frosini, Maria ;

Matucci, Rosanna ;

Gasparrini, Francesco ;

Ciogli, Alessia ;

Stephens, Philip J. ;

Devlin, Frank J. .

JOURNAL OF MEDICINAL CHEMISTRY, 2006, 49 (17) :5206-5216

[9] Molecular field extrema as descriptors of biological activity: Definition and validation [J].

Cheeseright, T ;

Mackey, M ;

Rose, S ;

Vinter, A .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2006, 46 (02) :665-676

[10] Molecular field technology applied to virtual screening and finding the bioactive conformation [J].

Cheeseright, Tim ;

Mackey, Mark ;

Rose, Sally ;

Vinter, Andy .

EXPERT OPINION ON DRUG DISCOVERY, 2007, 2 (01) :131-144

← 1 2 3 4 5 6 7 →