We are pleased to announce that Drs. Zsolt Zsoldos and Orr Ravitz from SimBioSys will be presenting at the upcoming BAGIM (Boston Area Group for Informatics and Modeling) meeting, on Thurs., Jan 19 2012.
Title: Family based scoring and docking constraints in eHiTS
Abstract: eHiTS uses a novel, statistical knowledge-based scoring method consisting of interacting surface points and physical terms combined with an adaptive parameter scheme. This approach offers users the capability to fine-tune the scoring function using their data and thus incorporate their full body of knowledge in a systematic and automatic fashion. (See recent paper: “Improving molecular docking through eHiTS’ tunable scoring function”, O. Ravitz, Z. Zsoldos, and A. Simon, Journal of Computer-Aided Molecular Design, 25(11), 1033-1051 (2011) DOI: 10.1007/s10822-011-9482-5).
Prior to the talk, a short overview of the CLiDE program will be given. CLiDE is a tool for extraction of chemical structures from documents and images. The program is capable of transforming 2D molecular depictions into standard chemical file formats, and it interfaces with the major chemical editors. The technical and scientific challenges of perceiving chemistry from images of varied qualities and representation conventions will be discussed, and examples for how those issues are addressed by CLiDE will be given. We will show how the different versions of CLiDE meet the different needs of chemists, as well as of IT and IP professionals constructing chemical databases from publications, patents, and reports.
More info on the event at the BAGIM page: http://bagim.org/next_meeting.html
If you are in the Boston area and would like to meet with us prior or after the event please let us know, just leave a comment on this post or send us an e-mail.