ROBIA: a reaction prediction program.

A reaction prediction program, ROBIA, has been developed. This interactive computer program predicts the products of organic reactions from the starting materials and the reaction conditions, on the basis of the selected transformations within its database. This mechanistic approach generates a large number of products, from which the most important are selected using filters and molecular modeling calculations. The procedure has been applied to the possible biosynthesis pathway of dolabriferol. [reaction: see text]

[1]  E. Corey General methods for the construction of complex molecules , 1967 .

[2]  S. Sasaki,et al.  Computer-assisted organic synthesis design and reaction prediction system, “AIPHOS” , 1988 .

[3]  G. Chang,et al.  An internal-coordinate Monte Carlo method for searching conformational space , 1989 .

[4]  G. Chang,et al.  Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics , 1990 .

[5]  W. L. Jorgensen,et al.  CAMEO: a program for the logical prediction of the products of organic reactions , 1990 .

[6]  Philip N. Judson,et al.  Starting material oriented retrosynthetic analysis in the LHASA program. 1. General description , 1992, J. Chem. Inf. Comput. Sci..

[7]  Chris Marshall,et al.  Starting material oriented retrosynthetic analysis in the LHASA program. 3. Heuristic estimation of synthetic proximity , 1992, J. Chem. Inf. Comput. Sci..

[8]  Guido Sello,et al.  Reaction prediction: the suggestions of the Beppe program , 1992, J. Chem. Inf. Comput. Sci..

[9]  Chris Marshall,et al.  Starting material oriented retrosynthetic analysis in the LHASA program. 2. Mapping the SM and target structures , 1992, J. Chem. Inf. Comput. Sci..

[10]  Gilles Klopman,et al.  META. 1. A Program for the Evaluation of Metabolic Transformation of Chemicals , 1994, J. Chem. Inf. Comput. Sci..

[11]  C. Mattia,et al.  Dolabriferol: A new polypropionate from the skin of the anaspidean mollusc Dolabrifera dolabrifera , 1996 .

[12]  Kimito Funatsu,et al.  Further Development of a Reaction Generator in the SOPHIA System for Organic Reaction Prediction. Knowledge-Guided Addition of Suitable Atoms and/or Atomic Groups to Product Skeleton , 1996, J. Chem. Inf. Comput. Sci..

[13]  Johann Gasteiger,et al.  Computer‐Assisted Planning of Organic Syntheses: The Second Generation of Programs , 1996 .

[14]  Kimito Funatsu,et al.  A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases , 1999, J. Chem. Inf. Comput. Sci..

[15]  Johann Gasteiger,et al.  Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis , 2000, J. Chem. Inf. Comput. Sci..

[16]  Vladimir Poroikov,et al.  Predicting Biotransformation Potential from Molecular Structure , 2003, J. Chem. Inf. Comput. Sci..