Desktop Molecular

PGVL Hub has been well entrenched as one of the key desktop molecular design tools used by Pfizer medicinal chemists. Its solid three-tier enterprise architecture and powerful client-side component easily deployed by Java Web Start provide a very attractive platform with a proven track record for future enhancement and innovations in singleton and library design. There are many possibilities for further enhancement based on user requests as well as attractive methodologies and algorithms already published in the literature (6-27). Here we would like to list a few, with some already being prototyped. 

Desktop Molecular Modeller Oxford Electronic Publishing Oxford University Press Walton Street... 

Edgington, S.M. (1993). Desktop molecular modeling another look. Bio/Technology 11,472 473. 

Tel. 703-658-4854, fax 703-658-4887, e-mail syazdi presto.ig.com Desktop molecular modeling. NEMESIS SAMPLER for simple modeling. PRO-EXPLORE for sequence analysis and biomolecular modeling. PRO-SIMULATE for molecular simulations with GROMOS, AMBER, and BOSS via a graphical interface. PRO-QUANTUM for semiempirical (MOPAC, extended Hiickel) and ab initio (CADPAC) calculations via a graphical interface. FDCALC and ESCALC for electrostatics calculations. N-DEE for analysis of NMR data. PC-PROT-I- (sequence analysis), PC-TAMMO-I- (protein—lipid modeling), and MASCA (statistics). Macintosh, PCs, and UNIX workstations. 

Constructs 3D structures from SMILES notation using a library of fragments and rules. ASP for molecular similarity comparisons, CONSTRICTOR for distance geometry, and CAMELEON for protein sequence alignment. NEMESIS for desktop molecular modeling on the Mac-II and IBM PC. 

Desktop molecular modeling on the Macintosh. NEMESIS SAMPLER for PC and Macintosh. 

Desktop Molecular Modeller, Oxford University Press, 200 Madison Ave., New York, New York 10016. 

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