ACS GCI Pharmaceutical Roundtable—Catalyzing green chemistry & engineering in the global pharmaceutical industry.

PMI Prediction Tool

The Process Mass Intensity (PMI) Prediction Calculator was created by the ACS GCI Pharmaceutical Roundtable member companies, with leadership from Bristol-Myers Squibb, to predict a range of probable process efficiencies of proposed synthetic routes at various phases of drug development. The tool uses historical PMI data from multiple pharmaceutical companies and predictive analytics (Monte Carlo simulations) to estimate the probable PMI ranges. The tool can be used to predict PMI prior to any laboratory evaluation of the route; i.e., as an in-silico modeling effort, or at any other stage of a molecule’s development to assess and compare potential route changes.

PMI Prediction Calculator »

Team Lead

 

Alina

Alina Borovika
Bristol-Myers Squibb

Goal

Develop online application for PMI Prediction Calculator

Team Folder

DMS: PMI Prediction

Projects

PMI Prediction Calculator Development

The team has developed the tool which is powered by a database of about 2,000 data points collected by the Roundtable. Annual data collection to fil in underpopulated reaction subtypes

Paper

Collaboration with Prof. Waller on CASP/PMI