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BIOVIA Discovery Studio is software that enables 3D modeling and simulation of molecules for the pharmaceutical and medical device industries. It allows for in-depth investigation of mechanisms of action at the atomic level, examination of subtle differences in proteins, and encompasses everything from drug target identification to lead optimization. In addition to modeling and simulation capabilities, it is a comprehensive tool for drug discovery and medical device development that also includes screening and quality prediction functions using databases. It can be used independently, but it also has integration features with other BIOVIA lab management solutions we offer. This allows us to provide the necessary solutions for drug discovery at the lab level. *For more details, please download the PDF or feel free to contact us.

"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.

BIOVIA DiscoveryStudio allows for the analysis of protein-protein docking, which is considered more complex than general docking simulations, with simple operations. The analysis is performed through the following two steps: 1. Conduct a simple protein-protein docking to generate and score multiple candidate structures. 2. Re-score the generated candidate structures based on energy calculations to refine the selection. The image analyzes the docking of a complex between bovine pancreatic β-trypsin (protein receptor) and the inhibitor CMTI-I derived from pumpkin seeds (protein ligand) using this procedure. For detailed steps and technical explanations, please visit our case study page below! https://www.wavefront.co.jp/tech-blog/posts/docking-proteins.html

In recent years, functional protein binders have become important in drug discovery for controlling and exploring protein functions. However, their design is very complex and not easy, even with the use of generative AI. However, with Discovery Studio, it is possible to automatically design the structure and sequence of binders in an all-in-one approach. The execution steps are quite simple. - Molecular structure of the target protein - Residues at the interaction site (when a specific target is chosen) - Size of the binder to be designed You only need to set the three points above. Data regarding the structure and sequence of the binder is generated from scratch, and candidates that meet the minimum design requirements are explored. Furthermore, the discovered candidates are evaluated using a scoring function, improved iteratively to enhance the scores, and ultimately, the "desired parameter set" and "the complex structure of the binder and target" are listed along with their scores. For a detailed technical explanation, please visit our introduction page below! https://www.wavefront.co.jp/tech-blog/posts/ai-assisted-design.html

The three-dimensional structure of proteins is closely related to their physiological functions. "BIOVIA Discovery Studio" can elucidate this structure through homology modeling, which determines the three-dimensional structure from the amino acid sequence of the protein, and AI-assisted functions using AlphaFold and OpenFold. Additionally, molecular simulations are useful for analyzing non-covalent interactions between target proteins and drug molecules, binding stability, structural changes, and solvation. "BIOVIA Discovery Studio" also enables rapid static analysis of protein complexes using sophisticated computational methods such as molecular docking simulations. By combining molecular simulations with protein structure prediction, it is possible to accurately analyze the mechanisms of action of proteins. ◎Trial "BIOVIA Discovery Studio" offers a trial period. For more details, please feel free to contact us through the "Contact Us via Web" link below.

"BIOVIA Discovery Studio" is a molecular modeling and simulation software that supports structure-based drug discovery by modeling and analyzing 3D molecular structures such as proteins and small molecules on a computer. It accommodates homology modeling to predict the 3D structure from the amino acid sequence of proteins, as well as AI-based protein structure prediction using AlphaFold2 and OpenFold. Additionally, it allows for molecular dynamics simulations and molecular docking simulations using the predicted protein structures, enabling the analysis of non-covalent interactions, binding stability, structural changes, and solvation of target proteins and drug molecules. **Features** - A wide range of analytical methods necessary for in silico drug discovery are available. - Supports structure prediction utilizing AI in addition to homology modeling. - Facilitates multifaceted analysis based on the predicted protein structures. *For more details, please refer to the related links or feel free to contact us.*

This introduces the structural modeling of protein complexes through Protein-Protein Docking (PPD). In protein-protein docking, potential binding poses that may form a complex are explored from the three-dimensional structures of interacting proteins. With "BIOVIA Discovery Studio," it is possible to perform rapid docking pose exploration and evaluation using ZDOCK, as well as structure refinement and re-evaluation using RDOCK. A series of analyses can be operated from the UI screen, and it can be utilized for analyzing protein-protein interactions (PPI), studying antibody-antigen interactions, and drug discovery research. It can be used for structural prediction and analysis of protein complexes, as well as understanding intermolecular interactions. **Features** - A wide range of analytical methods necessary for in silico drug discovery are available. - In addition to homology modeling, it also supports protein structure prediction using AI. - Supports multifaceted analyses such as docking based on predicted protein structures. - Compatible with protein-protein docking and complex structure modeling using ZDOCK and RDOCK. *For more details, please refer to the related links or feel free to contact us.*

"BIOVIA Discovery Studio" is an integrated software that supports molecular modeling and simulation in drug discovery and life sciences research. It also accommodates the automated design of protein binders using generative AI. In "Design Protein Binders," AI technologies such as RFdiffusion, ProteinMPNN, and AlphaFold2 are integrated to de novo design the structure and sequence of novel proteins that bind to target proteins. Users can specify targets, hotspots, and the size of binders, and execute automated design using GPU resources on the 3DEXPERIENCE cloud. Generated candidates can be evaluated using pLDDT, PAE, iPAE, RMSD, and analyses of protein-protein interactions and structural stability are also supported. 【Features】 ■ De novo design of protein structures and sequences using generative AI ■ Integration of RFdiffusion, ProteinMPNN, and AlphaFold2 ■ All-in-one design of protein binder structures and sequences ■ Support for scoring design candidates and PPI analysis *For more details, please feel free to contact us.