Advance your drug discovery workflow with the 3D Virtual Screening tools in ADMET Predictor®. This session demonstrates how to move beyond single conformer generation to create high-throughput 3D databases from vendor catalogs. Key features covered include:

• Database Creation: Configuring diversity, energy ranges, and torsion angle searches to store millions of 3D conformers.
• GPU-Accelerated Search: Utilizing NVIDIA GPUs to screen over 7.5 million conformers in roughly 10 seconds.
• Hybrid Similarity Scoring: Balancing volume overlap (atom-centered Gaussians) with custom pharmacophore features like H-bond donors, acceptors, and rings.
• Advanced Filtering: Using SMARTS-based excluded motifs to filter out obvious hits and discover novel chemical scaffolds.
• Alignment Visualization: Exporting results to external viewers like BIOVIA Discovery Studio to graphically inspect 3D molecular overlays