MolAICal
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: molaical@yeah.net).
Project Leader and Developer
Qifeng Bai
School of Basic Medical Sciences
Lanzhou University
Lanzhou 730000, Gansu, P. R. China
Email: molaical@yeah.net
Personal Page: click and open homepage
Add issues
1) If you have any problem, please add issues with english words on: IssuesOnGithub, or add issues with chinese words on: IssuesOnGitee or IssuesOnGithub.
2) If the official Github site of MolAICal is not visited very well in China, Chinese users can use the mirrors of MolAICal: https://molaical.gitlab.io or https://molaical.gitee.io
3) The blogs of MolAICal are listed as below:
Twitter: https://twitter.com/MolAICal
Chinese blog of MolAICal: https://molaical.gitlab.io/cntutorial.html or https://gitee.com/molaical/MolAICal/tree/master/cnblog or https://molaical.gitee.io/cntutorial.html or https://blog.csdn.net/MolAICal
4) Welcome to join the QQ group for academic discussion, QQ group No.: 1151656349
Download: Version 1.3 Release Online (2022-02-18)
The win64 and linux64 versions of MolAICal are released, users can download one version according to your operating system. Users can choose one of below six routes for downloading MolAICal. If you have any download problem, please contact the author.
1. Zenodo: Download
2. Mediafire: Download
3. Onedrive: Download
4. Google Drive: Download
5. Weiyun: Download
6. Baidu: Download, password: kd3v
Development version: Download Update on 2024-03-03
Citing MolAICal
If MolAICal is used in your work, please cite the below paper:
1. Bai Q, et al., MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm. Briefings in bioinformatics 2021, 22, bbaa161.
https://doi.org/10.1093/bib/bbaa161 Download: [EndNote style]
Manual
Route 1: Manual. If route 1 breaks down, please use route 2: Manual.
News
16-May-2024: Geometric deep learning methods and applications in 3D structure-based drug design. Our paper which is published on Drug Discovery Today introduces the main breakthrough points that include 3D molecular representations, equivariant graph neural networks, generative model methods, etc. Please see: https://doi.org/10.1016/j.drudis.2024.104024, Erratum discussion: download, more news: News
15-March-2024: MolAICal is employed to study the pathophysiology of chikungunya virus infection which is published on Cell Host & Microbe (IF: 30.3). Please see: https://doi.org/10.1016/j.chom.2024.02.011, more news: News
31-January-2024: A paper uses MolAICal to calculate membrane protein channels to analyze the bacterial adhesion mechanisms that are shown in biological experiments. Please see: https://doi.org/10.1016/j.apmt.2024.102068, more news: News
27-April-2023: A paper on Advanced Materials (IF: 32.086) employs MolAICal, in-vivo and in-vitro experiments to study cancer: https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202211485. In addition, a Youtube video introduces the function of MolAICal: https://www.youtube.com/watch?v=7BbPMqIe3io, more news: News
20-October-2021: WIREs Advanced Science News report MolAICal and our AI points for drug discovery: https://www.advancedsciencenews.com/ai-for-drug-discovery-what-can-we-do, more news: News
26-August-2020: MolAICal received "Anti-epidemic Special Award" in Chinese Academy of Sciences (CAS) Pilot Cup Parallel Computing Application Grand Prix. https://www.chinanews.com/gn/2020/07-10/9234944.shtml, more news: News.
Donate MolAICal
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: molaical@yeah.net
2) Donate MolAICal by scanning QR Code of WeChat Pay, Alipay or QQ Pay:
Thanks for your warming donation and help.
Webserver
A webserver named WADDAICA is as part functions of MolAICal: https://bqflab.github.io
Acknowledgement
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).