Rose-STL-Lab / FS-CAPLinks
few-shot compound activity regression
☆13Updated 10 months ago
Alternatives and similar repositories for FS-CAP
Users that are interested in FS-CAP are comparing it to the libraries listed below
Sorting:
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated last month
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 8 months ago
- ☆48Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆22Updated 10 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated 2 weeks ago
- ☆37Updated 3 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 5 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 3 months ago
- ☆25Updated 11 months ago
- ☆11Updated last year
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆13Updated 10 months ago
- ☆18Updated 11 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- ☆26Updated last year
- Fragment-based Molecular Expansion☆20Updated last year
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆12Updated 4 months ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆15Updated 7 months ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆14Updated 11 months ago
- ☆36Updated 3 months ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆18Updated 5 months ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆39Updated last year
- ☆27Updated 5 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- ☆17Updated 2 years ago
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆19Updated 3 weeks ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month