macrocycles

Tool to design cyclic peptides that mimic proteins and target their binding partners.

RDKit implementation of ConfBuster - a macrocycle conformer generator. Available on conda.

The public repository for the CyclicCAE conformational autoencoder. CyclicCAE encodes peptide macrocycle conformations in a low-dimensional latent space, useful for rapid sampling, structural refinement, or denoising.

A NICS-based multi-dimensional method to visualise areas of aromaticity and antiaromaticity in molecules. NICS values are calculated using Gaussian. Developed as part of an MChem project at Loughborough University.

Latent Labs is a London- and San Francisco-based frontier AI lab founded in 2023 by Dr. Simon Kohl, a former senior research scientist on DeepMind's Nobel Prize-winning AlphaFold 2 and co-lead of DeepMind's protein design team.

This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎

Vilya is a computational drug-design biotechnology company pioneering the de novo design of macrocycles — entirely new therapeutic molecules that do not exist in nature. Spun out of the Institute for Protein Design and built on Nobel Prize-winning computational protein-design research from scientific founder Dr.

Circle Pharma is a clinical-stage biopharmaceutical company in South San Francisco, California, developing cell-permeable, orally bioavailable macrocycle therapies for cancer. Founded in 2013 by Matthew P.