Software
FFengine
Accurate models of molecular interaction energies lie at the foundation of our physics-based, ML-enhanced platform. Force field models approximate quantum mechanics that govern molecular interactions at an affordable computational cost. We have developed the FFengine software that generates force field parameters for small molecules with comprehensive coverage of the chemical space. We offer FFengine as a standalone software to help digital drug hunters model molecular interactions at the state-of-the-art accuracy.
NetBFE
Accurate binding free energy predictions can substantially accelerate the hit-to-lead and lead-optimization processes in drug discovery. We have developed a toolbox for efficiently computing the binding free energies of many molecules against a protein target of interest, using an adaptively optimized network of relative binding free energy calculations. We offer this tool primarily through Computation as a Service (CaaS) but can also implement this on our clients' own GPU clusters.
The rest of the Atommap platform
Atommap's extensive computational drug discovery platform is available to our drug-hunting partners through collaborative discovery projects.