HTBAC: High-Throughput Binding Affinity Calculator

HTBAC is a Python library for developing and executing large-scale free energy binding protocols. HTBAC is a co-design project developed by the RADICAL Research Group at Rutgers University and Center for Computational Sciences Group at University College London.

HTBAC is released under the MIT License.

More details about the science enabled by HTBAC can be found in the following publications:

• “Concurrent and Adaptive Extreme Scale Binding Free Energy Calculations.” Jumana Dakka, Kristof Farkas-Pall, Matteo Turilli, David W Wright, Peter V Coveney, and Shantenu Jha. 2018 IEEE 14th International Conference on eScience. Arxiv
• “Enabling Trade-off Between Accuracy and Computational Cost: Adaptive Algorithms to Reduce Time to Clinical Insight.” SCALE Award Winner, 18th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGrid 2018). Arxiv
• “High-Throughput Binding affinity Calculations at Extreme Scales.” Jumana Dakka, Matteo Turilli, David W Wright, Stefan J Zasada, Vivek Balasubramanian, Shunzhou Wan, Peter V Coveney, and Shantenu Jha. Computational Approaches for Cancer Workshop at IEEE SuperComputing (CAFCW- 2017). Arxiv

Project Github Page: https://github.com/radical-cybertools/htbac

Contents:

• 1. Introduction
  • 1.1. Overview
  • 1.2. Supported CI and engines
  • 1.3. Intended users
• 2. Installation
  • 2.1. Installing HTBAC
  • 2.2. Preparing the Environment
  • 2.3. Troubleshooting

Indices and tables

• Index
• Module Index
• Search Page