Methods For Automated Structure Determination for Ligands Within a Protein-Ligand Complex
Poster Jan 22, 2007
Gregory L. Warren and Matthew T. Stahl
We present Afitt (OpenEye Scientific Software, Inc), a software package for automated ligand conformation generation and placement within algorithmically identified unfilled electron density. Following real space refinement, the ligand solution is sent for subsequent refinement by Refmac or CNX, via coordinate and dictionary files. We have validated Afitt on forty publicly available data sets, chosen because it contains examples of highly strained ligand conformations (J. Med. Chem. 2004, 47, 2499-2510). We show that Afitt can automatically generate low-strain ligand conformation and placement solutions for every example. Furthermore, in each case refinement of the new solution gives a fit equivalent to the original model.
CiPA Phase 2 Study: validation of an automated microelectrode array (MEA) assay of hiPSC-derived cardiomyocyte electrophysiology for cardiac safety evaluationPoster
These results support the use of hSC-CM and MEA technology for preclinical assessment of proarrhythmic risk within the proposed CiPA paradigm, and, more generally, demonstrate that automation of the CM-MEA assay can achieve high reliability and throughput for cardiac risk assessment in vitro.READ MORE