Abstract: Recent trends in the HPC field have introduced new CPU architectures with improved vectorization capabilities that require optimization to achieve peak performance and thus pose challenges ...
smile2dock converts SMILES strings (single molecules or libraries) into 3D structures and common molecular file formats (PDB, PDBQT, MOL2, SDF). It also computes several molecular descriptors with ...
Learn how to calculate and plot mathematical functions using a spreadsheet. This tutorial shows step-by-step how to set up formulas, visualize data, and create clear graphs for math and science ...
Identification of small molecule inhibitors targeting FGFR through molecular docking-based screening
Background: FGFRs genetic alterations such as mutations, amplifications, and chromosomal translocations are prevalent in cancers, leading to the initiation and progression of tumors by enhancing FGFR ...
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