Prediction of the Effect of Solvents and Impurities/Additives on Crystal Shape and Growth Kinetics

Executive Summary

hydrates/solvates, and cocrystals crystallized from solution.

we plan to continue with the remaining modifications required to implement models for organic salts,

ADDICT v3.0 against molecular crystals with multiple molecules in the asymmetric unit. Following this,

Upon completion of this new architecture, we will demonstrate improved functionality by testing

co habit predictions of organic salts, cocrystals and solvates grown from solution.

quires a complete rewrite of the existing codes, these modifications lay the groundwork for rapid in sili-

lographic complexity. We are currently implementing this redesign within the software. Although it re-

of the solid-state interactions that is independent of the asymmetric unit and applicable to any crystal-

solvates and cocrystals). With our redesigned input preparation architecture, we can build a description

sponds to the growth unit itself, many systems do not satisfy this criterion (including all organic salts,

from the asymmetric unit. While this approach is feasible for systems where the asymmetric unit corre-

architecture for acquiring this information is to apply crystallographic operations to generate a unit cell

growth models is to calculate and organize solid-state interactions between growth units. The typical

salts, cocrystals and solvates. A necessary, but not sufficient, condition to enact mechanistic crystal

shape-prediction design aid that is applicable to all crystalline solids, from organic molecules to organic

vanced Design and Development of Industrial Crystallization Technology). Our goal is to produce a

important solid forms, and especially drug substances. We call our software design aid Addict (Ad-

morphology software tool in order to generalize the methodology to a much broader class of industrially

In the first year of this project we have used IFPRI funds to redesign and rewrite our crystal growth and