BIOVIA Discovery Studio is a Windows utility that helps medical scientists identify and analyze a wide range of chemical compounds. There are instruments for simulating molecule interactions in a virtual 3D environment. Please note that the free trial version of BIOVIA Discovery Studio has restricted functionality.

Molecular modeling

Similar to AutoDock, you can design complex chemical structures by docking individual ligands. It is possible to predict how small molecules bind to target proteins using advanced algorithms. This is helpful for scoring and ranking potential drug candidates according to their effectiveness.

Tools for fine tuning lead molecules to improve their potency, selectivity and ADMET properties are included. Moreover, users are able to gain valuable insights into protein dynamics and flexibility via accurate 3D simulations.

Virtual screening

The application lets you efficiently sift through massive databases to identify promising molecules with the desired biological activity. Additionally, there is an option to combine quantitative modeling and machine learning to predict the properties of new compounds.

Features

free to download and use;
intended for optimizing various drug discovery operations;
you can model complex molecular structures by combining separate ligands;
provides helpful insights into protein dynamics and flexibility;
compatible with modern versions of Windows.