irwinlab.compbio.ucsf.edu

Irwin Lab -

University of California, San Francisco. Irwin Lab @ UCSF. ZINC is a free database of commercially-available compounds for virtual screening. ZINC contains over 35 million purchasable compounds in ready-to-dock, 3D formats. DOCK Blaster is a public access service for structure-based ligand discovery. It aims to help you answer the question: What small molecules should I purchase and test for activity against my biological target for which I have a structure? DOCKovalent is a covalent docking program.

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Irwin Lab - | irwinlab.compbio.ucsf.edu Reviews

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University of California, San Francisco. Irwin Lab @ UCSF. ZINC is a free database of commercially-available compounds for virtual screening. ZINC contains over 35 million purchasable compounds in ready-to-dock, 3D formats. DOCK Blaster is a public access service for structure-based ligand discovery. It aims to help you answer the question: What small molecules should I purchase and test for activity against my biological target for which I have a structure? DOCKovalent is a covalent docking program.

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Irwin Lab - | irwinlab.compbio.ucsf.edu Reviews

https://irwinlab.compbio.ucsf.edu

University of California, San Francisco. Irwin Lab @ UCSF. ZINC is a free database of commercially-available compounds for virtual screening. ZINC contains over 35 million purchasable compounds in ready-to-dock, 3D formats. DOCK Blaster is a public access service for structure-based ligand discovery. It aims to help you answer the question: What small molecules should I purchase and test for activity against my biological target for which I have a structure? DOCKovalent is a covalent docking program.

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irwinlab.compbio.ucsf.edu

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Irwin Lab -

http://irwinlab.compbio.ucsf.edu/publications

University of California, San Francisco. Irwin Lab @ UCSF. Lacroix C, Fish I, Torosyan H, Parathaman P, Irwin JJ, Shoichet BK, Angers S. Identification of Novel Smoothened Ligands Using Structure-Based Docking. PLoS One. 2016; 11(8):e0160365. PubMed. Irwin JJ, Shoichet BK. Docking Screens for Novel Ligands Conferring New Biology. J Med Chem. 2016 May 12; 59(9):4103-20. PubMed. Barelier S, Eidam O, Fish I, Hollander J, Figaroa F, Nachane R, Irwin JJ, Shoichet BK, Siegal G. Increasing chemical space co...

2

Irwin Lab -

http://irwinlab.compbio.ucsf.edu/projects

University of California, San Francisco. Irwin Lab @ UCSF. We are currently working on the following projects. ZINC 12 is a widely used tool for finding purchasable compounds along with 3D structures for docking. ZINC 15 is a completely re-tooled and much more powerful version coming soon. DOCK Blaster is a public access, web-based target-based virtual screening system. We developed DUD-E, an enhanced version of DUD, to benchmark molecular docking library screens. Pharmacology for Cancer Genomics.

3

Irwin Lab -

http://irwinlab.compbio.ucsf.edu/people

University of California, San Francisco. Irwin Lab @ UCSF. John Irwin is Adjunct Associate Professor in the Department of Pharmaceutical Chemistry at the University of California San Francisco. John works on methods to discover new reagents for biological targets using target- and ligand-based methods. He applies these methods to various projects, and particiates in numerous collaborations. I am interested in fragment-based approaches applied to drug design and substrate discovery:. Went on to work at IB...

4

Irwin Lab -

http://irwinlab.compbio.ucsf.edu/topics

University of California, San Francisco. Irwin Lab @ UCSF. Make docking as easy to use as BLAST. Molecular docking is the most pragmatic approach to use protein structures for ligand discovery. Nothwithstanding numerous successes, molecular docking remains challenging. Our work focuses on lowering the barriers to using molecular docking, particularly for non-specialists. DOCK Blaster - blaster.docking.org. A free web portal for non-covalent molecular docking. DOCKovalent - covalent.docking.org. What is t...

5

Irwin Lab -

http://irwinlab.compbio.ucsf.edu/about

University of California, San Francisco. Irwin Lab @ UCSF. About the Irwin Lab. Our research focuses on the use of computational techniques to discover new small molecules that bind to proteins. We develop software tools and databases, which we use ourselves, and also give away for free in the hope that they will be useful for others. The Irwin Lab is supported by NIGMS GM71896. Irwin Lab, Department of Pharmaceutical Chemistry, University of California, San Francisco.

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zinc15.docking.org

ZINC

http://zinc15.docking.org/rings/home

About ZINC 15 Resources. Current Status / In Progress. Like us on Facebook. Rings are members of substances. And a common way of thinking about molecules in medicinal chemistry. Why are ZINC results "estimates"? Supported by NIGMS via GM71896. Questions, Discussion, Bug reports, Feature requests. Labs and UC Regents. Originally generated at 2017-03-08 23:43:26.297703 in 0.05034s on zinc15.docking.org using ZINC15 0.20161202.1.

zinc15.docking.org

ZINC

http://zinc15.docking.org/atccodes/home

About ZINC 15 Resources. Current Status / In Progress. Like us on Facebook. Describe drugs by the organ or system they act on and their therapeutic, chemical or pharmacological properties. Why are ZINC results "estimates"? Supported by NIGMS via GM71896. Questions, Discussion, Bug reports, Feature requests. Labs and UC Regents. Originally generated at 2017-03-08 23:43:26.320918 in 0.03615s on zinc15.docking.org using ZINC15 0.20161202.1.

zinc15.docking.org

ZINC

http://zinc15.docking.org/observations/home

About ZINC 15 Resources. Current Status / In Progress. Like us on Facebook. And vice versa) The best affinity observation for each gene - substance pair is captured in activity. Why are ZINC results "estimates"? Supported by NIGMS via GM71896. Questions, Discussion, Bug reports, Feature requests. Labs and UC Regents. Originally generated at 2017-03-08 23:43:26.333394 in 0.04765s on zinc15.docking.org using ZINC15 0.20161202.1.

zinc15.docking.org

ZINC

http://zinc15.docking.org/predictions/home

About ZINC 15 Resources. Current Status / In Progress. Like us on Facebook. SEA predictions connect substances. And vice versa), using the Similarity Ensemble Approach. Why are ZINC results "estimates"? Supported by NIGMS via GM71896. Questions, Discussion, Bug reports, Feature requests. Labs and UC Regents. Originally generated at 2017-03-08 23:43:26.296261 in 0.06050s on zinc15.docking.org using ZINC15 0.20161202.1.

zinc15.docking.org

ZINC

http://zinc15.docking.org/genes/home

About ZINC 15 Resources. Current Status / In Progress. Like us on Facebook. Within specific organism classes. Using the Uniprot Gene symbol. Why are ZINC results "estimates"? Supported by NIGMS via GM71896. Questions, Discussion, Bug reports, Feature requests. Labs and UC Regents. Originally generated at 2017-03-08 23:43:26.334645 in 0.02099s on zinc15.docking.org using ZINC15 0.20161202.1.

zinc15.docking.org

ZINC

http://zinc15.docking.org/majorclasses/home

About ZINC 15 Resources. Current Status / In Progress. Like us on Facebook. Major target classes group target subclasses. Which in turn group genes. Which in turn group orthologs. Which in turn contain activities. Why are ZINC results "estimates"? Supported by NIGMS via GM71896. Questions, Discussion, Bug reports, Feature requests. Labs and UC Regents. Originally generated at 2017-03-08 23:43:26.336487 in 0.04435s on zinc15.docking.org using ZINC15 0.20161202.1.

zinc15.docking.org

ZINC

http://zinc15.docking.org/organisms/home

About ZINC 15 Resources. Current Status / In Progress. Like us on Facebook. Is classified by the organism class to which it belongs. Why are ZINC results "estimates"? Supported by NIGMS via GM71896. Questions, Discussion, Bug reports, Feature requests. Labs and UC Regents. Originally generated at 2017-03-08 23:43:26.331635 in 0.04134s on zinc15.docking.org using ZINC15 0.20161202.1.

zinc15.docking.org

ZINC

http://zinc15.docking.org/subclasses/home

About ZINC 15 Resources. Current Status / In Progress. Like us on Facebook. Target subclasses are finer divisions of major target classes. Why are ZINC results "estimates"? Supported by NIGMS via GM71896. Questions, Discussion, Bug reports, Feature requests. Labs and UC Regents. Originally generated at 2017-03-08 23:43:26.297037 in 0.05249s on zinc15.docking.org using ZINC15 0.20161202.1.

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irwinlab.compbio.ucsf.edu

Irwin Lab -

University of California, San Francisco. Irwin Lab @ UCSF. ZINC is a free database of commercially-available compounds for virtual screening. ZINC contains over 35 million purchasable compounds in ready-to-dock, 3D formats. DOCK Blaster is a public access service for structure-based ligand discovery. It aims to help you answer the question: What small molecules should I purchase and test for activity against my biological target for which I have a structure? DOCKovalent is a covalent docking program.

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