MolAICal is a drug design software combined by artificial intelligence and classical programming. MolAICal is freely for education, academic and other non-profit purposes. If you want to use MolAICal for any commercial purpose, you should contact with licensors (Email:

The blogs of MolAICal are listed as below:
English blog of MolAICal:
Chinese blog of MolAICal:

Welcome to join the QQ group for academic discussion, QQ group No.: 1151656349

Project Leader

Qifeng Bai
School of Basic Medical Sciences
Lanzhou University
Lanzhou 730000, P. R. China

Download: Version 1.0 Release Online (Apr 2020)

The MolAICal releases contain win32, win64 and linux64, users can download one version according to your operating system. Users can choose one of below five routes for downloading MolAICal. If you have any download problem, please contact the author.
1. Amazon: Download
2. Mediafire: Download
3. Onedrive: Download
4. Weiyun: Download
5. Baidu: Download, password: kd3v

Development version: Download

Citing MolAICal

If MolAICal is used in your work, you should cite anyone or both of below two papers:

1. Bai, Q., Tan, S., Xu, T., Liu, H., Huang, J. & Yao, X. MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm. Briefings in Bioinformatics, doi:10.1093/bib/bbaa161 (2020).

2. Bai, Q., Research and development of MolAICal for drug design via deep learning and classical programming. arXiv preprint 2020, arXiv:2006.09747.


Route 1: Manual. If route 1 breaks down, please use route 2: Manual.


26-August-2020: MolAICal received "Anti-epidemic Special Award" in Chinese Academy of Sciences (CAS) Pilot Cup Parallel Computing Application Grand Prix. More news: News.

Donate MolAICal

The MolAICal is free for education, academic and non-profit purposes, and it needs the capital for sustainable development. If you would like MolAICal to become better, you can choose anyone of below options for supporting MolAICal:
1) Provide relative research grant or fund for MolAICal. Contact email:
2) Donate MolAICal by scanning QR Code of WeChat Pay, Alipay or QQ Pay:
              alipay              QQpay

Donate MolAICal by PayPal (account:

Thanks for your warming donation and help.


We acknowledge "Tencent AI Lab Rhino-Bird Focused Research Program (No. JR202004)" supports the grant for study of drug deep graph learning model. We acknowledge Suzhou Supercomputing Center (siscc), Shanghai SuperComputing Technology Co.,Ltd. and GanSu Computing Center supply the computing resource for drug design of COVID-19 main protease by using MolAICal. We acknowledge Vinardo score discussion from Dr. Ximing Xu who works at Pilot National Laboratory for Marine Science and Technology (Qingdao).