Genentech / crempLinks
CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning
☆20Updated last year
Alternatives and similar repositories for cremp
Users that are interested in cremp are comparing it to the libraries listed below
Sorting:
- ☆37Updated 2 years ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆54Updated last month
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Updated 2 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆39Updated last year
- ☆54Updated 9 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Updated 2 years ago
- ☆61Updated 2 weeks ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆55Updated 3 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆60Updated last week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated last week
- Fully automated high-throughput MD pipeline☆88Updated last week
- Fragment-based Molecular Expansion☆27Updated 2 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆47Updated 2 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆69Updated 2 months ago
- ☆70Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆36Updated last month
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆88Updated last week
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 9 months ago
- Introduction to cyclic peptide simulations and our group's protocols.☆15Updated 2 years ago
- ☆32Updated 2 years ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆28Updated 8 months ago
- Modelling protein conformational landscape with Alphafold☆54Updated 5 months ago
- POLYGON VAE For de novo Polypharmacology☆42Updated 11 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 3 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- ☆42Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 weeks ago
- ☆41Updated 10 months ago