- Kirstin Jöhren, Hans-Dieter Höltje:
A model of the human M2 muscarinic acetylcholine receptor. J. Comput. Aided Mol. Des. 16(11): 795-801 (2002) - Anne Techau Jørgensen, Per-Ola Norrby
, Tommy Liljefors:
Investigation of the metal binding site in methionine aminopeptidase by density functional theory. J. Comput. Aided Mol. Des. 16(3): 167-179 (2002) - Stefan Kamphausen, Nils Höltge, Frank Wirsching, Corinna Morys-Wortmann, Daniel Riester, Ruediger Goetz, Marcel Thürk, Andreas Schwienhorst:
Genetic algorithm for the design of molecules with desired properties. J. Comput. Aided Mol. Des. 16(8-9): 551-567 (2002) - Hyunmyung Kim, Karpjoo Jeong, Sangsan Lee, Seunho Jung:
Molecular dynamics simulation of cyclosophoroheptadecaose (Cys-A). J. Comput. Aided Mol. Des. 16(8-9): 601-610 (2002) - Christian Th. Klein, Dominik Kaiser, Stephan Kopp, Peter Chiba, Gerhard F. Ecker:
Similarity based SAR (SIBAR) as tool for early ADME profiling. J. Comput. Aided Mol. Des. 16(11): 785-793 (2002) - Christian Th. Klein, Norbert Kaiblinger, Peter Wolschann:
Internally defined distances in 3D-quantitative structure-activity relationships. J. Comput. Aided Mol. Des. 16(2): 79-93 (2002) - Stanley A. Lang, Andrey V. Kozyukov, Konstantin V. Balakin, Andrey V. Skorenko, Andrey A. Ivashchenko, Nikolay P. Savchuk:
Classification scheme for the design of serine protease targeted compound libraries. J. Comput. Aided Mol. Des. 16(11): 803-807 (2002) - Antoine Logean, Didier Rognan:
Recovery of known T-cell epitopes by computational scanning of a viral genome. J. Comput. Aided Mol. Des. 16(4): 229-243 (2002) - Mahindra T. Makhija, Vithal M. Kulkarni:
3D-QSAR and molecular modeling of HIV-1 integrase inhibitors. J. Comput. Aided Mol. Des. 16(3): 181-200 (2002) - Ricardo L. Mancera:
De novo ligand design with explicit water molecules: an application to bacterial neuraminidase. J. Comput. Aided Mol. Des. 16(7): 479-499 (2002) - Ernest L. Mehler, Xavier Periole, S. A. Hassan, Harel Weinstein:
Key issues in the computational simulation of GPCR function: representation of loop domains. J. Comput. Aided Mol. Des. 16(11): 841-853 (2002) - Christopher W. Murray, Marcel L. Verdonk:
The consequences of translational and rotational entropy lost by small molecules on binding to proteins. J. Comput. Aided Mol. Des. 16(10): 741-753 (2002) - Gabriela Iurcu Mustata, James M. Briggs:
A structure-based design approach for the identification of novel inhibitors: application to an alanine racemase. J. Comput. Aided Mol. Des. 16(12): 935-953 (2002) - Tudor I. Oprea:
Current trends in lead discovery: Are we looking for the appropriate properties? J. Comput. Aided Mol. Des. 16(5-6): 325-334 (2002) - Manuel Pastor, Paolo Benedetti, Angelo Carotti, Antonio Carrieri, Carlos Díaz, Cristina Herráiz, Hans-Dieter Höltje, Maria Isabel Loza, Tudor I. Oprea, Fernando Padín, Francesc Pubill, Ferran Sanz, Friederike Stoll:
Distant collaboration in drug discovery: The LINK3D project. J. Comput. Aided Mol. Des. 16(11): 809-818 (2002) - Yogendra Patel, Valerie J. Gillet, Gianpaolo Bravi, Andrew R. Leach:
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP. J. Comput. Aided Mol. Des. 16(8-9): 653-681 (2002) - Vladimir Poroikov, Dmitrii Filimonov:
How to acquire new biological activities in old compounds by computer prediction. J. Comput. Aided Mol. Des. 16(11): 819-824 (2002) - Anders Poulsen, Tommy Liljefors, Klaus Gundertofte, Berith Bjørnholm:
A pharmacophore model for NK2 antagonist comprising compounds from several structurally diverse classes. J. Comput. Aided Mol. Des. 16(4): 273-286 (2002) - Ramon Pouplana, Juan José Lozano, C. Pérez, J. Ruiz:
Structure-based QSAR study on differential inhibition of human prostaglandin endoperoxide H synthase-2 (COX-2) by nonsteroidal anti-inflammatory drugs. J. Comput. Aided Mol. Des. 16(10): 683-709 (2002) - Oleg A. Raevsky, Vladlen S. Skvortsov:
3D hydrogen bond thermodynamics (HYBOT) potentials in molecular modelling. J. Comput. Aided Mol. Des. 16(1): 1-10 (2002) - John W. Raymond, Peter Willett:
Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases. J. Comput. Aided Mol. Des. 16(1): 59-71 (2002) - John W. Raymond, Peter Willett:
Maximum common subgraph isomorphism algorithms for the matching of chemical structures. J. Comput. Aided Mol. Des. 16(7): 521-533 (2002) - Andrea J. H. Reaka, Chris M. W. Ho, Garland R. Marshall:
Metal complexes of chiral pentaazacrowns as conformational templates for beta-turn recognition. J. Comput. Aided Mol. Des. 16(8-9): 585-600 (2002) - Francesca De Rienzo, Guy H. Grant, Maria Cristina Menziani:
Theoretical descriptors for the quantitative rationalisation of plastocyanin mutant functional propertiess. J. Comput. Aided Mol. Des. 16(7): 501-509 (2002) - Albert Salichs, M. López, V. Segarra, Modesto Orozco, F. Javier Luque:
Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study. J. Comput. Aided Mol. Des. 16(8-9): 569-583 (2002) - Ferran Sanz, Federico Gago:
Current perspective of information technologies in drug discovery. J. Comput. Aided Mol. Des. 16(11): 767-768 (2002) - S. Sardana, A. K. Madan:
Predicting anticonvulsant activity of benzamides/benzylamines: computational approach using topological descriptors. J. Comput. Aided Mol. Des. 16(8-9): 545-550 (2002) - K. Senthilkumar, P. Kolandaivel:
Quantum chemical studies on tautomerism of barbituric acid in gas phase and in solution. J. Comput. Aided Mol. Des. 16(4): 263-272 (2002) - Juswinder Singh, Herman van Vlijmen, Wen-Cherng Lee, Yusheng Liao, Ko-Chung Lin, Humayun Ateeq, Julio Cuervo, Craig Zimmerman, Charles Hammond, Michael Karpusas, Rex Palmer, Tapan Chattopadhyay, Steven P. Adams:
3D QSAR (COMFA) of a series of potent and highly selective VLA-4 antagonists. J. Comput. Aided Mol. Des. 16(3): 201-211 (2002) - Wolfgang Sippl:
Development of biologically active compounds by combining 3D QSAR and structure-based design methods. J. Comput. Aided Mol. Des. 16(11): 825-830 (2002)
