Open Force Field

The Open Force Field Initiative represents a collaborative effort between academic and industry researchers, united in their goal to revolutionize the science and infrastructure necessary for developing advanced small molecule and biomolecular force fields. This initiative is driven by the need for more accurate molecular mechanics force fields, which are essential for enhancing the predictive power and utility of molecular modeling in pharmaceutical discovery. The current force fields, largely based on modeling work from the 1980s and 1990s, have limitations in accuracy that constrain their effectiveness in guiding pharmaceutical discovery and design.

To address this, the Initiative is focused on building iteratively more accurate force fields, leveraging improved theoretical methods, modern software infrastructure, and extensive machine-readable data. The aim is to produce new, more accurate, and extensible force fields that can be steadily improved to meet the demands of modern pharmaceutical R&D. These force fields are designed to improve predictions in a variety of applications, including binding affinity, selectivity, drug resistance, partitioning, solubility, kinetics, and other properties.

Central to this effort is the development of a modern, open, sustainable, and extensible framework for automated force field improvement and application. The Initiative has released rapid iteratively improved versions of AMBER-compatible small molecule force fields, and plans to develop comprehensive force fields that break free from legacy accuracy limitations while maintaining compatibility with existing simulation software. This approach aligns closely with industry needs, ensuring relevance and applicability in R&D contexts.

An essential component of the Initiative is its commitment to open source, open data, and open science. All software, code, data, and force fields are made freely available under permissive Open Source Initiative and Creative Commons approved licenses. This openness not only provides a foundation for further scientific exploration but also enables industry partners to extend the force fields with proprietary data or develop their own workflows using the open tools from this initiative. This approach not only fosters innovation but also contributes to the sustainability of the project.

To guide its strategic direction, the Initiative has established a scientific advisory board comprising academic experts in force field development and molecular modeling. This board, along with regular virtual and in-person meetings, provides valuable insights, ensuring that the Initiative stays aligned with the most relevant engineering and scientific efforts in the field of biomolecular simulation and force field development. In addition, this board welcomes industry partners from organizations that fund this effort.

Website https://openforcefield.org/
Github https://github.com/openforcefield
Contact info@openforcefield.org