Fast, accurate and robust 3D modelling from small molecules to large macrocycles With industry-leading ligand- and structure-based design software, you can quickly generate accurate conformational ensembles, even for complex macrocycles, predict bound ligand poses and binding affinities without requiring protein structural information, and access rapid, robust virtual screening. 3D computational modelling for molecular design 3D Chemical toolkit operations Get fast, accurate and template-free conformer generation, even on complex macrocycles Generate 3D structures from 2D, including chirality enumeration and heuristic protonation at physiological pH Produce large-scale conformer databases for virtual screening Docking and structure-based design Automate your protein preparation and alignment Access top-tier enrichments and accurate pose prediction Model conformational heterogeneity of bound ligands with real-space fitting of ligands into X-ray electron density Ligand-based modelling Screen millions of compounds and achieve industry-leading enrichment Predict relative bound poses of structurally diverse ligands with multiple-ligand alignment Affinity prediction Use multiple-instance machine-learning to predict ligand binding affinity and pose Access physically-motivated, accurate, and scaffold-independent models Method highlights Fast, accurate conformers with ForceGen Struggling to generate accurate conformers for your macrocycles or structurally-novel compounds? With ForceGe.
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