Abstract

Near linear scaling fragment based quantum chemical calculations are becoming increasingly popular for treating large systems with high accuracy and is an active field of research. However, it remains difficult to set up these calculations without expert knowledge. To facilitate the use of such methods, software tools need to be available to support these methods and help to set up reasonable input files which will lower the barrier of entry for usage by non-experts. Previous tools relies on specific annotations in structure files for automatic and successful fragmentation such as residues in PDB files. We present a general fragmentation methodology A Tool to Rationally in silico Identification of a immunogenic MAGED4B peptide-mimetic Prepare Input Files for Fragment Based Quantum Chemical Calculations on pharmacophoric robust agent as a potential fragment-library derived drug-compound comprising vaccine mimic annotated properties in oral cancer immunotherapies and accompanying tools to help setup these calculations.

Keywords

genetic-algorithm;(meta)-ensembles-approach;binary-classification;ligand-based;drug, design; MAGED4; Boral cancer immunotherapies, Input Files; Fragment Based Quantum; Chemical Calculations; Rationally; in silico Identification; immunogenic; MAGED4B peptide-mimetic; pharmacophoric; robust agent; fragment-library; drug-compound; vaccine mimic annotated properties; oral cancer immunotherapies.