Literature DB >> 7853340

De novo design of enzyme inhibitors by Monte Carlo ligand generation.

D K Gehlhaar1, K E Moerder, D Zichi, C J Sherman, R C Ogden, S T Freer.   

Abstract

A new computational method for the in situ generation of small molecules within the binding site of a protein is described. The method has been evaluated using two well-studied systems, dihydrofolate reductase and thymidylate synthase. The method has also been used to guide improvements to inhibitors of HIV-1 protease. One such improvement resulted in a compound selected for preclinical studies as an antiviral agent against AIDS.

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Year:  1995        PMID： 7853340     DOI： 10.1021/jm00003a010

Source DB:  PubMed          Journal:  J Med Chem        ISSN： 0022-2623            Impact factor:   7.446


  14 in total

1.  DREAM++: flexible docking program for virtual combinatorial libraries.

Authors:  S Makino; T J Ewing; I D Kuntz
Journal:  J Comput Aided Mol Des       Date:  1999-09       Impact factor: 3.686

2.  Identification of ligands for RNA targets via structure-based virtual screening: HIV-1 TAR.

Authors:  A V Filikov; V Mohan; T A Vickers; R H Griffey; P D Cook; R A Abagyan; T L James
Journal:  J Comput Aided Mol Des       Date:  2000-08       Impact factor: 3.686

Review 3.  A review of protein-small molecule docking methods.

Authors:  R D Taylor; P J Jewsbury; J W Essex
Journal:  J Comput Aided Mol Des       Date:  2002-03       Impact factor: 3.686

4.  A very large diversity space of synthetically accessible compounds for use with drug design programs.

Authors:  Sergey Nikitin; Natalia Zaitseva; Olga Demina; Vera Solovieva; Evgeny Mazin; Sergey Mikhalev; Maxim Smolov; Anatoly Rubinov; Peter Vlasov; Dmitry Lepikhin; Denis Khachko; Valery Fokin; Cary Queen; Viktor Zosimov
Journal:  J Comput Aided Mol Des       Date:  2005-01       Impact factor: 3.686

5.  Computer-aided drug design: the next 20 years.

Authors:  John H Van Drie
Journal:  J Comput Aided Mol Des       Date:  2007-11-08       Impact factor: 3.686

6.  The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA.

Authors:  Andreas Schüller; Marcel Suhartono; Uli Fechner; Yusuf Tanrikulu; Sven Breitung; Ute Scheffer; Michael W Göbel; Gisbert Schneider
Journal:  J Comput Aided Mol Des       Date:  2007-12-07       Impact factor: 3.686

Review 7.  Prediction of binding constants of protein ligands: a fast method for the prioritization of hits obtained from de novo design or 3D database search programs.

Authors:  H J Böhm
Journal:  J Comput Aided Mol Des       Date:  1998-07       Impact factor: 3.686

8.  Design of stapled DNA-minor-groove-binding molecules with a mutable atom simulated annealing method.

Authors:  W L Walker; M L Kopka; R E Dickerson; D S Goodsell
Journal:  J Comput Aided Mol Des       Date:  1997-11       Impact factor: 3.686

9.  PRO_SELECT: combining structure-based drug design and combinatorial chemistry for rapid lead discovery. 1. Technology.

Authors:  C W Murray; D E Clark; T R Auton; M A Firth; J Li; R A Sykes; B Waszkowycz; D R Westhead; S C Young
Journal:  J Comput Aided Mol Des       Date:  1997-03       Impact factor: 3.686

10.  Protein structure-based design of potent orally bioavailable, nonpeptide inhibitors of human immunodeficiency virus protease.

Authors:  S H Reich; M Melnick; J F Davies; K Appelt; K K Lewis; M A Fuhry; M Pino; A J Trippe; D Nguyen; H Dawson
Journal:  Proc Natl Acad Sci U S A       Date:  1995-04-11       Impact factor: 11.205
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