Three Fourches Lab members will be traveling to the 254th Fall ACS Meeting in Washington, DC from Aug. 20-24. They will be presenting the latest Fourches Lab research in several poster sessions and an oral presentation.
See presentation schedule below.
COMP 253: Reality Convert: A tool for preparing 3D models of biochemical structures for AR and VR
Alex Borrel will be attending to showcase the development of a new augmented reality (AR) software, RealityConvert. RealityConvert (http://22.214.171.124/realityconvert.com//) is a new software tool that converts molecular objects (sdf and PDB files) into high quality 3D-models that can be used for AR and virtual reality (VR) applications. Alex will be presenting in the COMP division for SCI-MIX (Monday, Aug 21, 8-10 pm) and in the COMP poster session (Tuesday, Aug 22, 6-8 pm). Look for Alex at COMP poster 253 to discuss the latest trends in AR, RealityConvert, and his recent publication!
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CINF 33: Cheminformatics approach to exploring and modeling trait-associated metabolic profiles
Jeremy Ash will be presenting the latest developments using cheminformatics-based techniques to integrate, visualize, and model complex metabolomics datasets. This work identifies novel metabolite biomarkers for cancer through the characterization of metabolite chemical structures, computed molecular descriptors, and pairwise structural similarity. Jeremy will be presenting in the CINF Scholarship for Scientific Excellence: Student Poster Session (Sunday, Aug. 20, 6:30-8:30 pm) and the CINF division for SCI-MIX (Monday, Aug. 21, 8-10 pm). Visit Jeremy at CINF poster 33 to discuss how this novel cheminformatics approach could advance research of metabolomics data.
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CINF 129: Characterizing the chemical space of kinase inhibitors using molecular descriptors computed from molecular dynamic trajectories
Jeremy will also be participating in the CINF: Drug Discovery: Cheminformatic Approaches on Wednesday, Aug. 23 as he presents about the latest development in 'molecular dynamic' (MD) descriptors for QSAR modeling. During his talk, Jeremy will discuss how incorporating MD-descriptors improves modeling performance for identifying ERK2 kinase inhibitors when compared to traditional 2D- and 3D-descriptor QSAR models. Jeremy will be presenting during the afternoon session from 1:35-2 pm in the Junior Ballroom 2 of the Washington Marriott at Metro Center. You can read more about MD-descriptors in this recent publication.
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CINF 40: PKS Enumerator to enumerate the chemical space of macrolides
Phyo Phyo Kyaw Zin has been working on the development of a novel software generating large diverse or focused libraries of virtual macrolides. Due to the difficulty of synthesizing large macrocycles, the libraries generated by PKS Enumerator can be subjected to virtual screening (VS) analysis for the identification of novel therapeutic agents. Phyo Phyo will be presenting in the CINF Scholarship for Scientific Excellence: Student Poster Session (Sunday, Aug. 20, 6:30-8:30 pm) and the CINF division for SCI-MIX (Monday, Aug. 21, 8-10 pm). Stop by CINF poster 40 to ask Phyo Phyo about the chemical characterization of three PKS Enumerator libraries containing 10 million diverse 12-extender unit macrolides!