De novo molecular design

Clark D E, C W Murray and J Li 1997. Current Issues in De Novo Molecular Design. In Lipkowitz K B and D B Boyd (Editors) Reviews in Computational Chemistry Volume 11. New York, VCH Publishers, pp. 67-125. 

D J, D W Lewis, C R A Catlow, G J Hutchings and J M Thomas 1997. Designing Templates for Synthesis of Microporous Solids Using De Novo Molecular Design Methods. Journal of Molecular alysis A Chemical 119 415-424. 

Clark DE, Mnrray CW, Li J. Cnrrent issues in de novo molecular design. In Lipkowitz KB, Boyd DB, editors. Reviews in Computational Chemistry, Vol. 11. New York Wiley-VCH, 1997. p. 67-125. 

An understanding of the relationships between sequence, structure, and function of /l-solenoid proteins also opens the way for successful de novo molecular design of such molecules, with applications in nanotechnology or biomaterial studies. For example, these structures may allow the assembly of rigid and regular nanoscale lattices and display platforms (Hyman et aL, 2002) that are also durable in their resistance to high temperature, proteases, and other extreme conditions. 

David E. Clark, Christopher W. Murray, and Jin Li, Current Issues in De Novo Molecular Design. 

B., Westhead, D. R. (1995) PRO-LIGAND an approach to de novo molecular design. 1. Application to the design of organic molecules. J Comput Aided Mol Des 9, 13-32. 

The second appendix, by Dr. Donald B. Boyd, is an updated compendium of software for molecular modeling, computational chemistry, de novo molecular design, quantitative structure-property relationships, synthesis planning, and other facets of computers helping molecular science. This is one of the most current and most complete compilations anywhere. Appendix 2 provides addresses, telephone numbers, and electronic mailing addresses of suppliers of software. Combined with the subject index of this volume, it is possible to... 

Clark, D.E. and Murray, C.W. (1995). PRO LIGAND An Approach to de Novo Molecular Design. 5. Tools for the Analysis of Generated Structures. J.Chem.lnf.Comput.ScL, 35, 914-923. 

Designing Templates for the Synthesis of Microporous Solids Using de novo Molecular Design Method... 

The Appendix by Professor Donald B. Boyd is a broadly updated compendium of software for molecular modeling, computational chemistry, de novo molecular design, quantitative structure-property relationships, synthesis... 

Gillet, V.J., Bodkin, M.J., and Hristozov, D. (2013) Multiobjective de novo design of synthetically accessible compounds, in De Novo Molecular Design, Wiley-VCH Verlag GmbH, Weinheim, pp. 267 285. 

B. Waszkowcycz, D. E. Clark, D. Frenkel, J. Li, C. W. Murray, B. Robson, and D. R. Westhead, J. Med. Chem., 37, 3994 (1994). PRO HGAND An Approach to De Novo Molecular Design. 2. Design of Novel Molecules from Molecular Field Analysis (MFA) Models and Pharmacophores. 

Ed., ESCOM, Leiden, 1993, pp. 11-19. Recent Advances in De Novo Molecular Design. 

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