Biomedical subjects

Ingrid M Socorro

Publications and source records attributed to Ingrid M Socorro.

2 recordsLinked to original sources

PubMed2005

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]

Journal Article↗

PubMedDate not supplied

The ROBIA program for predicting organic reactivity.

A program to predict organic reactions, ROBIA, has been developed. It achieves reaction prediction on the basis of coded rules and molecular modeling calculations, generating possible transition states, intermediates, and products given the starting material and reaction conditions. The program generates all possible reaction pathways, on the basis of the selected transformations within its database, and evaluates them selecting the most feasible ones. The program has been successfully tested against several examples.

Algorithms↗