AncPhore is a versatile tool for pharmacophore-based drug discovery, which is characterized by pharmacophore feature analysis and anchor pharmacophore steered molecular fitting and virtual screening. It involves eight types of pharmacophore features, including hydrogen bond donor, hydrogen bond acceptor, positively charged center, negatively charged center, metal coordination, aromatic ring, hydrophobic, and covalent bonding features, and exclusion spheres. AncPhore provides a framework to generate a pharmacophore model for a ligand structure, an apo-protein structure, or a protein-ligand complex structure, and to perform virtual screening, target profiling, drug repositioning and so on.
AncPhore is written in C/C++ and can be run in Linux and Windows. An additional PyMol Plug-in is provided for graphic display. Details please see AncPhore Manual.
Please click to download AncPhore.zip file.
Here's a quick video tutorial of AncPhore:
AncPhore is free for academic use, and please send user information (including PI name, institution, contact email, etc.) to ddtmlab_gbl@sina.com to obtain password to unzip the password-protected ZIP files.
We sincerely are open to receiving support and advice from academic and industrial communities to improve AncPhore's usefulness, please email us: ddtmlab_gbl@sina.com.
When using AncPhore, we kindly ask you to cite the article:
Dai, Q.; Yan, Y.; Ning, X.; Li, G.; Yu, J.; Deng, J.; Yang, L.; Li, G.-B*. AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-β-lactamases and indoleamine/tryptophan 2,3-dioxygenases. Acta Pharmaceutica Sinica B 2021, 11, 1931-1946. doi.org/10.1016/j.apsb.2021.01.018.
*To whom correspondence should be addressed.