Virtual Screening for Chemists

Ishika Saha · Patrick G. Harran

2021年7月 · ACS In Focus 第 16 本图书 · American Chemical Society

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Virtual Screening for Chemists focuses the discussion on principles underlying the most widely used methods for virtual screening today. References for more technical details have been provided where relevant. The authors have paid special attention to highlighting resources that are readily accessible to the academic community and hope these will facilitate your research aims. Demonstrative workflows have been included at the end of the e-book to allow you to familiarize yourself with the general steps involved in a virtual library screening pipeline. Familiarity with basic python and command line interface may be helpful in these examples, but scripts and execution instructions have been provided to guide you through the entire workflow. The input datasets used in the demonstrative examples are derived from the authors’ in-house virtual library, but the exercises may be adapted to other datasets of the reader’s choice.

作者简介

Ishika Saha is a PhD candidate in the Department of Chemistry & Biochemistry at UCLA. She completed her undergraduate studies in organic chemistry at the University of Durham, England, where she received an integrated Master of Chemistry (MChem) degree. At UCLA, her thesis studies in Professor Patrick G. Harran's lab involve the synthesis and characterization of composite peptidyl macrocycles. She has also co-written software to simulate their methodology on a large scale and is now screening in silico libraries with the goal of identifying new peptidomimetic ligands for signaling proteins.

Dr. Patrick G. Harran graduated from Skidmore College in New York. He completed his PhD in organic chemistry from Yale University in 1995 and was an NIH sponsored postdoctoral fellow at Stanford University. In 1997, Harran joined the faculty at the University of Texas Southwestern Medical Center. He was promoted to Full Professor and named the Mar Nell and F. Andrew Bell Distinguished Chair in Biochemistry in 2005. In 2008, he accepted the inaugural Donald J. & Jane M. Cram Chair in Organic Chemistry at UCLA. Harran’s lab studies synthetic methods to create new small molecule structures, and ways those compounds can drive biological research.