Supplementary Table 1 from A Peptide-Based Positron Emission Tomography Probe for In Vivo Detection of Caspase Activity in Apoptotic Cells
Year: 2023
Type: supplementary-materials
Abstract: PDF file - 43KB, Docking scores are reported as ranked by the Crash (steric repulsion) score from the protein flexibility (PF-score) scoring function of the Tripos SYBYL-X v2.0 software suite that also features (among other scoring parameters) comparison with SurflexDock Total_Score (statistical estimate of binding affinity, -log Kd), Polar (measure of polar contacts), Strain (measure of internal ligand energetic strain) and Similarity (index of shape-based morphological similarity to reference covalent inhibitor compound) term score parameters. Proposed N-terminal modifications to the VAD-FMK peptide scaffold all scored comparably using these criteria indicating minimal predicted perturbation to interactions with the caspase-3 protein target.
Authors: Matthew R. Hight, Yiu-Yin Cheung, Michael L. Nickels, Eric S. Dawson, Ping Zhao, Samir Saleh, Jason R. Buck, Dewei Tang, M. Kay Washington, Robert J. Coffey, H. Charles Manning
Language: English
Subfield: Molecular Biology
Domain: Life Sciences
Open Access status: gold
OpenAlex ID: W4361968680