CCL: Release! LigBuilder v2.0, An Integrated De Novo Drug Design System.

 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