MKCarter

Pinned Repositories

• KinaseDocker2

  A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction

  Language:Python9113

• PCMol

  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

  Language:Jupyter Notebook59627

• pharmit

  Open-source online virtual screening tools for large databases

  Language:HTML10222

• keypoint-diffusion

  A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.

  Language:Python27413

• SINCHO-H2L

  Language:Python9251

• FlowSite

  Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design"

  Language:Python90377

• PMDM

  Language:Python11424123

• a3fe

  Automated Adaptive Absolute alchemical Free Energy calculator

  Language:Python73557

• aizynthfinder

  A tool for retrosynthetic planning

  Language:Python60628111136

• rdkit

  The official sources for the RDKit library

  Language:HTML2.7k783.3k887

MKCarter's Repositories