John Irwin

Current

Adjunct Associate Professor at University of California, San Francisco
Founder at Blue Dolphin Lead Discovery LLC
Organizing Committee Member at International School of Crystallography

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Past

Senior Research Associate at Northwestern University
Staff Scientist at EMBL
Postdoc at MRC Laboratory of Molecular Biology

Product Line Manager at BioStructure SA

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1 more...

Education

ETH
University of Toronto
University of Toronto

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Connections

91 connections

Industry

Pharmaceuticals

Websites

John Irwin’s Summary

My work focuses on developing software tools for ligand discovery for proteins. We do this using both target based methods (docking) and ligand-based methods (fingerprinting, etc). I am using these tools for ligand discovery, for predicting off-target effects of drugs, and more broadly to map the protein-ligand interaction universe.

We offer the ZINC database of commercially available compounds for virtual screening, http://zinc.docking.org/. ZINC is used by hundreds of research groups, both for target-based and ligand-based discovery projects.

We offer the Similarity Ensemble Approach (SEA), http://sea.docking.org/. SEA is a ligand based method that can be used to suggest the biological target of a compound. It the case of approved drugs, it can and has been used to suggest new indications (off target effects).

We offer DUD, a directory of useful decoys, for benchmarking virtual screening applications. http://dud.docking.org/. This is really designed for specialists in the field of structure based drug discovery.

We offer DOCK Blaster, a free service for virtual screening, at http://blaster.docking.org/. DOCK Blaster aims to make virtual screening as easy to use and as powerful as BLAST is for sequence database searching.

In addition to my academic work, I offer consulting services for ligand discovery via our company Blue Dolphin Lead Discovery, LLC. http://bluedolphinleads.com/.

I am also an organizing committee member of the International School of Crystallography that offers high-level training and discussions each year in June in Erice, Italy.

My goals are to discover new drugs, to help discover new drugs, to offer tools that help others discover new drugs, and help educate those who wish to discover new drugs.

John Irwin’s Specialties:

Structure based drug discovery; virtual screening; library design; metalloenzymes; docking; vHTS

John Irwin’s Experience

Adjunct Associate Professor

University of California, San Francisco

(Educational Institution; 10,001 or more employees; Research industry)

January 2004 — Present (4 years 9 months)

My responsibilities are mainly research, some teaching, some supervision of students and postdocs, managing a computing infrastructure, developing and managing web sites and services, and writing grants.
Founder

Blue Dolphin Lead Discovery LLC

(Privately Held; 1-10 employees; Information Technology and Services industry)

July 2000 — Present (8 years 3 months)

Blue Dolphin Lead Discovery is a fee-for-service, contract research organization focused on computer and structure-based ligand discovery. We typically work with biotech and small to mid-range pharma who do not have sufficient computational specialists on staff to undertake virtual screens and inhibitor design completely on their own. http://bluedolphinleads.com/
Organizing Committee Member

International School of Crystallography

(Non-Profit; 1-10 employees; Higher Education industry)

March 1997 — Present (11 years 7 months)

The International School of Crystallography runs scientific meetings in Erice, Italy, to bring together the best teachers and students from around the world to talk about advanced topics in crystallography. The meeting is frequently sponsored by NATO. http://crystalerice.org/
Senior Research Associate

Northwestern University

(Educational Institution; 1001-5000 employees; Higher Education industry)

2000 — 2003 (3 years)
Staff Scientist

EMBL

(Government Agency; 201-500 employees; EBI; Biotechnology industry)

1998 — 2000 (2 years)
Postdoc

MRC Laboratory of Molecular Biology

(Government Agency; 501-1000 employees; LMB; Pharmaceuticals industry)

1994 — 1998 (4 years)
Product Line Manager

BioStructure SA

(Privately Held; 11-50 employees; BIOS; Computer Software industry)

1991 — 1993 (2 years)

John Irwin’s Education

ETH

PhD, Organic Chemistry, January 1988 — February 1991
University of Toronto

M.Sc., Chemistry, 1986 — 1987
University of Toronto

B.Sc., Chemistry / Biochemistry, September 1981 — May 1985