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ML Conformer Generator is an advanced solution designed to accelerate small molecule discovery through 3D shape-constrained generation. Tailored for computational chemistry and drug design workflows, it enables high-throughput generation of novel molecular structures with precise control over input fragments and shape templates.

With support for both de novo and fragment-constrained generation, the system accepts input as molecular files (.mol, .pdb) or 3D mesh shapes (.stl), offering flexibility for scaffold hopping, hit expansion, or fragment-based drug design (FBDD). A user-friendly admin dashboard provides job monitoring, resource tracking, and integrated documentation, while the robust RESTful API ensures seamless integration into existing pipelines.

Ideal for:

• Drug discovery and lead optimization
• Shape-based virtual screening
• Scaffold hopping and fragment elaboration

Whether you are building the next-generation therapeutic or exploring chemical space, MLConformerGenerator provides a scalable, shape-aware solution for molecular generation. Reach out to us at contact@quantori.com to schedule a demo.