Schrodinger Life Sciences Workstations
Schrödinger Scientific leader in life sciences and materials research. Schrodinger offers world class molecular modeling, drug design, and materials science software at your fingertips.
Desmond High-performance molecular dynamics simulations
Desmond's combined speed and accuracy make possible long time scale molecular dynamics simulations, allowing users to examine events of great biological and pharmaceutical importance. Seamlessly integrated with Maestro, Desmond provides comprehensive setup, simulation, and analysis tools.
State-of-the-art GPU acceleration technology:
With the latest graphics processing unit (GPU) technology implemented in Desmond, MD simulation can run up to 200 times faster than on CPU, which can bring up the time scale of interest by orders of magnitude.
FEP+ High-performance free energy calculations for drug discovery FEP+ combines an exceptionally accurate force field (OPLS3e) with improved sampling algorithms that exploit the high performance of GPUs to deliver binding free energies with unprecedented accuracy, providing significant value to structure-enabled drug discovery projects.
DeepChem is a python library that provides a high quality open-source toolchain for deep-learning in drug discovery, materials science, quantum chemistry, and biology.