VeraChem’s state of the art computational chemistry software is capable of protein-ligand and host-guest binding affinity prediction, fast calculation of accurate partial atomic charges for drug-like compounds, computation of energies and forces with empirical force fields, automatic generation of alternate resonance forms of drug-like compounds, conformational search with the powerful Tork distort-minimize algorithm, and automatic detection of topological and 3D molecular symmetries.

Scientific Software and Algorithms

Current VeraChem software capabilities include protein-ligand and host-guest binding affinity prediction, fast calculation of accurate partial atomic charges for drug-like compounds, computation of energies and forces with all the commonly used empirical force fields, automatic generation of alternate resonance forms of drug-like compounds, conformational search with the powerful Tork algorithm, and automatic detection of topological and 3D molecular symmetries. VeraChem’s software packages are constructed from a modular code base. Numerically intensive algorithms are implemented with low-level programming languages and libraries to make full use of high-performance compute hardware, including parallel processing. Tools for molecule preparation and visualization tasks are implemented with high-level programming and scripting languages. All our software is available for licensing that includes comprehensive support from our highly experienced staff. Contact us for a quote.

Consulting Services

VeraChem offers scientific consulting services ranging from application of our highly efficient protein-ligand free energy prediction software to aid in drug-lead optimization efforts to high-level quantum chemistry calculations on small molecules. If you are interested in finding out how VeraChem’s consulting services can help your company contact us today!

Collaborative Projects

VeraChem engages in scientific collaborations with academic, governmental, and other non-profit research groups. These projects provide VeraChem with valuable feedback regarding software and method performance and keep our staff up-to-date with developing interests and progress in basic research. All VeraChem software is provided to collaborators free of charge for the duration of these projects. Contact us if your research group has a project you think can benefit from VeraChem’s unique software capabilities.

VM2 Protein-Ligand Affinities: Mining Minima Theory, Implementation, Benchmarks, and Directions - Video