To use chemistry to interpret and inform biology, using both structure-based methods such as virtual screening and chemical structure methods using fingerprints, clustering, and molecular similarity metrics.

D4 dopamine receptor high-resolution structures enable the discovery of selective agonists. Discovery of new GPCR ligands to illuminate new biology. BL Roth, JJ Irwin, BK Shoichet, Nature Chem. In silico design of novel probes for the atypical opioid receptor MRGPRX2. K Lansu, J Karpiak, et al. Structure-based discovery of opioid analgesics with reduced side effects. A Manglik, H Lin, D Aryal, et al. H Lee, M Fischer, .

This question is for testing whether you are a human visitor and to prevent automated spam submissions. Solve this simple math problem and enter the result. for 1 3, enter 4. This question is for testing whether you are a human visitor and to prevent automated spam submissions. Solve this simple math problem and enter the result. for 1 3, enter 4. Zinc15 restarted Weds Aug 23 9am SF time due to overload. Blog back up - sorry for the interruption. 34 weeks 4 days ago.

A structural biologist experiments with computational biology. Friday, 8 January 2010. Fragment screening for a new cavity. After about six months or so of having given up on automated docking I have returned with a new biological problem to explore. Thursday, 23 April 2009. However I do have some ideas for using the programs to simulate molecular dynamics. Monday, 13 April 2009. And then you have the autodock email list. Fragment screening for a new cavity.

org! This area contains static files to support ZINC, DOCK, DUDE, SEA and other products. Each file is timestamped so you know how fresh it is. Supported by NIH GM71896 to BKS and JJI. We do not guarantee the quality of any molecule for any purpose and take no responsibility for errors arising from the use of this website. These files are provided in the hope that they will be useful, but you must use them at your own risk. 2D - 2D files for chemoinformatics.

org! This area contains static files to support ZINC, DOCK, DUDE, SEA and other products. Each file is timestamped so you know how fresh it is. Supported by NIH GM71896 to BKS and JJI. We do not guarantee the quality of any molecule for any purpose and take no responsibility for errors arising from the use of this website. These files are provided in the hope that they will be useful, but you must use them at your own risk. 2D - 2D files for chemoinformatics.

org! This area contains static files to support ZINC, DOCK, DUDE, SEA and other products. Each file is timestamped so you know how fresh it is. Supported by NIH GM71896 to BKS and JJI. We do not guarantee the quality of any molecule for any purpose and take no responsibility for errors arising from the use of this website. These files are provided in the hope that they will be useful, but you must use them at your own risk. 2D - 2D files for chemoinformatics.

org! This area contains static files to support ZINC, DOCK, DUDE, SEA and other products. Each file is timestamped so you know how fresh it is. Supported by NIH GM71896 to BKS and JJI. We do not guarantee the quality of any molecule for any purpose and take no responsibility for errors arising from the use of this website. These files are provided in the hope that they will be useful, but you must use them at your own risk. 2D - 2D files for chemoinformatics.