By day, Dr. Warren L. DeLano is an informatics scientist for Sunesis Pharmaceuticals.
By night, Warren is an open-source software developer.

His lead project, PyMOL, is the most powerful molecular graphics package currently available as completely unrestricted open-source software. It is also one of very few high-performance molecular graphics packages to support a native Python API.

DeLano's mission is to develop high-impact biopharmaceutical software.

As a student and scientific programmer at Yale University, he was a developer of the popular X-PLOR and CNS programs for structural biology. DeLano obtained his Ph.D. in Biophysics from the University of California, San Francisco in 1999. He performed the bulk of his graduate research at Genentech, Inc. under the supervision of Dr. Jim Wells. DeLano used phage display, X-ray crystallography, and computational tools to study the origins of binding energy in protein interfaces. He developed the RigiMOL program to analyze conformational changes in protein interfaces, and SiteFinder to study properties of protein surfaces.

In 1998, DeLano left Genentech to help Jim Wells launch Sunesis Pharmaceuticals, Inc. a company focused on exploiting energetic "hot spots" on proteins for purposes of drug-discovery. Over the past three years, DeLano has led the development of informatics and IT infrastructure at Sunesis, where open-source components played a major role, from deployment of Linux servers and a Linux computing cluster, to creation of a Python-based chemical informatics platform. DeLano believes that the pharmaceutical industry has a tremendous but largely unrealized interest in supporting open-source software development.

O'Reilly是世界上著名的信息产业与开源软件、书籍出版商。
Warren L. DeLano作为Sunesis Pharmaceuticals的代表，在O'Reilly主办的生物信息学技术会议上讲话：“开放性的生物药学计算环境”

O'Reilly Bioinformatics Technology Conference
January 28-31, 2002 -- Tucson, AZ
--------------------------------------------------------------------------------
Session
PyMOL & FreeMOL: Leveraging Molecular Visualization to Create an Open Biopharmaceutical Computing Environment
Warren L. DeLano, Informatics Scientist, Sunesis Pharmaceuticals

Track: Bioinformatics.org
Date: Wednesday, January 30
Time: 3:00pm - 3:45pm
Location: Canyon III

While many essential computational tasks in drug discovery can now be accomplished with free or open-source components, there is currently no context where such components might be effortlessly combined to carry out complex multi-step procedures in molecular modeling and informatics. The FreeMOL project aims to establish this context by implementing a minimal set of common assumptions that will nucleate the world's first open-source molecular operating environment for drug-discovery.
The open-source, anchoring visualization component, molecular graphics program PyMOL will be used to catalyze the creation of FreeMOL, while FreeMOL components are integrated. However, since FreeMOL is merely a set of assumptions held together with dynamic scripting languages like Python and Perl, PyMOL will eventually be just another interchangeable component in the FreeMOL suite of interoperable tools.

When complete, FreeMOL will contain capabilities comparable to commercial software suites, including molecular visualization, drawing, clean up, energy minimization, dynamics, searching, storage, enumeration, docking, electrostatics, sequence alignment, homology modeling, and so forth. Plus, FreeMOL will serve as an open conduit for integrating diverse commercial software packages, thus eliminating the need for the many redundant integrative development efforts currently ongoing throughout the industry.

As an open-source alternative to commercial software suites, FreeMOL will benefit research in academia and industry by greatly increasing the amount of computational Science, which can be done with minimal expense. Also, by providing competition to commercial packages, FreeMOL will bring about a decrease in price and an increase in the quality of commercial tools，

The case for open-source software in drug discovery.
Drug Discovery Today, 2005 Feb 1;10 (3):213-7

影响因子：7.755

[ Last edited by yalefield on 2007-4-5 at 00:36 ]

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[ Last edited by luohuijun on 2007-4-6 at 10:51 ]

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