Literature DB >> 7962217

National Cancer Institute Drug Information System 3D database.

G W Milne1, M C Nicklaus, J S Driscoll, S Wang, D Zaharevitz.   

Abstract

A searcheable database of three-dimensional structures has been developed from the chemistry database of the NCI Drug Information System (DIS), a file of about 450,000 primarily organic compounds which have been tested by NCI for anticancer activity. The DIS database is very similar in size and content to the proprietary databases used in the pharmaceutical industry; its development began in the 1950s; and this history led to a number of problems in the generation of 3D structures.

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Year:  1994        PMID： 7962217     DOI： 10.1021/ci00021a032

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN： 0095-2338


  26 in total

1.  Design of ligand binding to an engineered protein cavity using virtual screening and thermal up-shift evaluation.

Authors:  Claudia Machicado; Jon López-Llano; Santiago Cuesta-López; Marta Bueno; Javier Sancho
Journal:  J Comput Aided Mol Des       Date:  2005-06       Impact factor: 3.686

2.  SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces.

Authors:  Wensheng Cai; Jiawei Xu; Xueguang Shao; Vincent Leroux; Alexandre Beautrait; Bernard Maigret
Journal:  J Mol Model       Date:  2008-03-11       Impact factor: 1.810

Review 3.  Computational methods in drug discovery.

Authors:  Gregory Sliwoski; Sandeepkumar Kothiwale; Jens Meiler; Edward W Lowe
Journal:  Pharmacol Rev       Date:  2013-12-31       Impact factor: 25.468

4.  Identification of non-lipid LPA3 antagonists by virtual screening.

Authors:  James I Fells; Ryoko Tsukahara; Yuko Fujiwara; Jianxiong Liu; Donna H Perygin; Daniel A Osborne; Gabor Tigyi; Abby L Parrill
Journal:  Bioorg Med Chem       Date:  2008-04-18       Impact factor: 3.641

Review 5.  Computer tools in the discovery of HIV-1 integrase inhibitors.

Authors:  Chenzhong Liao; Marc C Nicklaus
Journal:  Future Med Chem       Date:  2010-07       Impact factor: 3.808

6.  Structure of the catalytic domain of avian sarcoma virus integrase with a bound HIV-1 integrase-targeted inhibitor.

Authors:  J Lubkowski; F Yang; J Alexandratos; A Wlodawer; H Zhao; T R Burke; N Neamati; Y Pommier; G Merkel; A M Skalka
Journal:  Proc Natl Acad Sci U S A       Date:  1998-04-28       Impact factor: 11.205

7.  Similarity searching in files of three-dimensional chemical structures: representation and searching of molecular electrostatic potentials using field-graphs.

Authors:  D A Thorner; P Willett; P M Wright; R Taylor
Journal:  J Comput Aided Mol Des       Date:  1997-03       Impact factor: 3.686

8.  A hybrid approach for addressing ring flexibility in 3D database searching.

Authors:  J Sadowski
Journal:  J Comput Aided Mol Des       Date:  1997-01       Impact factor: 3.686

9.  Identification of inhibitors to papillomavirus type 16 E6 protein based on three-dimensional structures of interacting proteins.

Authors:  James D Baleja; Jonathan J Cherry; Zhiguo Liu; Hua Gao; Marc C Nicklaus; Johannes H Voigt; Jason J Chen; Elliot J Androphy
Journal:  Antiviral Res       Date:  2006-04-21       Impact factor: 5.970

10.  Non-peptidic thrombospondin-1 mimics as fibroblast growth factor-2 inhibitors: an integrated strategy for the development of new antiangiogenic compounds.

Authors:  Giorgio Colombo; Barbara Margosio; Laura Ragona; Marco Neves; Silvia Bonifacio; Douglas S Annis; Matteo Stravalaci; Simona Tomaselli; Raffaella Giavazzi; Marco Rusnati; Marco Presta; Lucia Zetta; Deane F Mosher; Domenico Ribatti; Marco Gobbi; Giulia Taraboletti
Journal:  J Biol Chem       Date:  2010-01-07       Impact factor: 5.157
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