[Technical Column] Protein Structure Prediction in In Silico Drug Discovery
Supports various applications such as homology modeling of three-dimensional structures, reconstruction of loops and side chains, and structural optimization!
"BIOVIA Discovery Studio" is a molecular modeling/simulation software for the pharmaceutical and medical device industries. It supports the understanding of biological processes and the resolution of challenges in the life sciences field through the analysis and prediction of protein three-dimensional structures. The three-dimensional structure of proteins is closely related to their physiological functions. Elucidating this structure is essential for understanding biological processes and solving challenges in the life sciences. While experimental techniques have traditionally been used for protein structure determination, manual optimization emerged in the 1970s, computational design in the 1990s, and now AI-driven methods have made it possible to predict protein structures. For more detailed information on the specific techniques of protein structure prediction, you can view the column at the link below. Please take a look.
basic information
【Features】 ■ Support for a wide range of drug discovery modalities - In addition to the currently mainstream small molecule drugs (small molecule ligands), there are numerous specialized tools for biopharmaceuticals (mAbs, ADCs, bispecific antibodies, multispecific antibodies, fusion proteins, mRNA vaccines) that are actively being researched and developed. ■ Support for a wide range of drug design methods - Structure-based design, ligand-based design, fragment-based design, and de novo design methods can be used individually or in combination, allowing for 3D design of lead compounds in various scenarios with differing target structures and numbers of known active substances. ■ Support for a wide range of drug discovery phases - A useful set of tools and workflows is provided simultaneously for various situations such as target validation, large-scale virtual screening, lead identification, mechanism of action elucidation, ADME-Tox prediction, stability prediction, and lead optimization. *For more details, please refer to the related links or feel free to contact us.
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Applications/Examples of results
【Applications (Partial)】 ■ Polymer modeling ■ Small molecule modeling ■ General molecular simulation ■ Analysis of receptor-ligand interactions *For more details, please refer to the related links or feel free to contact us.
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