The ROBIA Program for Predicting Organic Reactivity

Abstract

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.

Practical Chemoinformatics

“…In a database with unique structures, exact structure returns either one (exactly same molecule) or it does not return any hits indicating the absence of such structures in the database. Figure 1.37 shows an exact structure search using ChemAxon application JChem [70]. …”

“…A combination of drug-derived building blocks and a restricted set of reaction schemes is the key for the automatic development of novel, synthetically feasible structures that can be docked into the active site of a drug target for lead identification using computers which is the essence of virtual screening [70]. The virtual screening of combinatorial libraries is used to rationally select compounds for biological in vitro testing from databases of hundreds of thousands of compounds.…”

“…PyRx is a free and open-source software for computer-aided drug design distributed under Simplified BSD License [70]. PyRx is a Virtual Screening software for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets.…”

“…Computer-Assisted Organic Synthesis (COMPASS) was developed based on the combination of pure combinatorial methods with empirical rules of retro-synthetic analysis [69]. The CAESA approach included an opportunistic synthetic analysis of all the compounds in the starting materials databases, which is only performed once and stored in a relational database of virtual starting materials [70]. A computational program to predict organic reactions, ROBIA, performs reaction prediction on the basis of coded rules and molecular modelling calculations, generating possible TS, intermediates and Fig.…”

“…MassBank is the first public repository of mass spectral data for sharing them among the scientific research community [70]. MassBank data are useful for the chemical identification and structure elucidation of chemical compounds detected by MS spectroscopy.…”