From owner-chemistry \\at// ccl.net Thu Mar 8 08:02:00 2012 From: "Yaxia Yuan yxyuan#%#mdl.ipc.pku.edu.cn" To: CCL Subject: CCL: Release! LigBuilder v2.0, An Integrated De Novo Drug Design System. Message-Id: <-46436-120308034241-20797-macwAnJ9JPFxUYtEEXHzVw=-=server.ccl.net> X-Original-From: "Yaxia Yuan" Date: Thu, 8 Mar 2012 03:42:39 -0500 Sent to CCL by: "Yaxia Yuan" [yxyuan- -mdl.ipc.pku.edu.cn] Dear all: The new version of LigBuilder package for de novo drug design has been available(free for academic users) on the website "ligbuilder.org" now. It is developed to design the inhibitor of protein receptor with high binding affinity, synthesis accessibility and novelty of scaffold. LigBuilder v2.0 is an integrated system featuring: 1. Structure-based protein-ligand binding site detection 2. Receptor druggability estimation 3. De novo drug design 4. Lead discovery 5. Lead optimization 6. Fragments linking 7. Mimic inhibitor design 8. Binding affinity prediction 9. Molecule clustering 10. Molecule post-filter 11. Retro-synthesis analysis LigBuilder v2.0 will hold all necessary computational process of drug design between downloading the protein structure and synthesize the target molecules. A candidate report of designed results with the synthesis routines of each compound will be provided for user to make the final determination. This program is highly automatic and user friendly. It will provide an one-stop experience in drug design for novice and high maneuverability for expert. We have successfully designed the inhibitor of CypA applying LigBuilder v2.0 which validated the effectiveness of our program. (Shuaishuai Ni, Yaxia Yuan, Jin Huang, etc. "Discovering Potent Small Molecule Inhibitors of Cyclophilin A Using de Novo Drug Design Approach", J. Med. Chem. 2009, 52, 52955298) For additional information please refer to our website "ligbuilder.org" And any feedback will be appreciated! Sincerely, Yaxia Yuan ----------------------------------------------------------------- Molecule Design Laboratory Center of Theory Biology Academy for Advanced Interdisciplinary Studies Peking University China 100871