Overview

BioPharmics is a state-of-the-art platform designed for 3D ligand- and structure-based drug design. It provides fast, accurate, and robust 3D modeling capabilities for small molecules to large macrocycles. The platform integrates advanced computational tools to generate conformational ensembles, predict ligand poses and binding affinities, and perform virtual screening without requiring protein structural information. BioPharmics is essential for researchers aiming to optimize molecular design and streamline the drug discovery process.

Features

• 3D Chemical Toolkit Operations: Generate accurate conformers for complex macrocycles, create 3D structures from 2D, and produce large-scale conformer databases for virtual screening.
• Docking and Structure-Based Design: Automate protein preparation and alignment, model conformational heterogeneity of bound ligands, and achieve accurate pose prediction.
• Ligand-Based Modeling: Screen millions of compounds, predict relative bound poses with multiple-ligand alignment, and achieve industry-leading enrichment.
• Affinity Prediction: Use multiple-instance machine learning to predict ligand binding affinity and pose, providing accurate and scaffold-independent models.
• Collaborative Research: Access a wide range of peer-reviewed publications detailing the science behind the BioPharmics platform and its applications.

Benefits

• Enhanced Molecular Design: Improve molecular design with fast and accurate 3D modeling and virtual screening tools.
• Increased Efficiency: Streamline the drug discovery process with automated workflows and robust computational methods.
• Improved Collaboration: Foster collaboration with access to peer-reviewed research and customizable workflows.
• Cost-Effective Solutions: Reduce costs by optimizing the drug discovery process and minimizing unnecessary experiments.
• Scalable Platform: Adapt to various research needs with flexible deployment options and comprehensive support.