Frevo is probably the simplest tool for evolutionary design
Simulate chemical processes using advanced thermodynamic models
MzDOCK is A Virtual Screening Tool For Drug Discovery Research
Component, CA, and CCA models; superdense time, DB repo, testing, etc.
Modeling and Simulation of mPBPK models
Optimal control, trajectory optimization, model-predictive control.
Optical Design Software
Chromatography Analysis and Design Toolkit
Toolkit for Automatic Control and Dynamic Optimization