FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer
☆44Oct 9, 2024Updated 2 years ago
Alternatives and similar repositories for featuredock
Users that are interested in featuredock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DrugDomain database☆11Sep 16, 2025Updated last year
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆36Apr 10, 2026Updated 6 months ago
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 8 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆66Mar 30, 2026Updated 7 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- DTMOL: a diffusion transformer model for target-based molecular docking☆10Jun 8, 2026Updated 4 months ago
- ☆10Mar 11, 2023Updated 3 years ago
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆25Oct 2, 2024Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆311Dec 23, 2025Updated 10 months ago
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆42Oct 22, 2026Updated last week
- A Light-Weight And Interpretable Molecular Docking Model☆26Oct 23, 2024Updated 2 years ago
- Python rich client for visual protein Sequence to Structure Analysis☆22Mar 31, 2026Updated 7 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 5 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆17Sep 26, 2025Updated last year
- ☆88Oct 14, 2026Updated 3 weeks ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆259Sep 29, 2025Updated last year
- ☆21Dec 5, 2024Updated last year
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆59Jul 22, 2025Updated last year
- ☆90Feb 17, 2026Updated 8 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆21Oct 8, 2026Updated 3 weeks ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆146Sep 7, 2026Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆53Sep 27, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Combines FRESEAN mode analysis of a protein (based on a CG representation) with enhanced sampling using metadynamics☆17May 7, 2026Updated 5 months ago
- Structural optimization of drug molecules by generative deep learning.☆17Apr 9, 2026Updated 6 months ago
- Model for predicting micro-millisecond motions from protein sequence and/or structure☆118Aug 20, 2026Updated 2 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆66Dec 17, 2025Updated 10 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Feb 2, 2024Updated 2 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆134Oct 5, 2026Updated 3 weeks ago
- Code described in Harvey et al. 2026 (DOI: https://doi.org/10.1038/s41467-026-72093-5).☆11Oct 14, 2026Updated 3 weeks ago
- ☆16Aug 8, 2025Updated last year
- Assessing Boltz-2 performance for the binding classification of docking hits☆11Jan 5, 2026Updated 9 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆35Aug 6, 2026Updated 2 months ago
- Unlocking Generative Diversity in Co-Folding Models via Training-Free Conditioning Perturbation☆11Oct 14, 2026Updated 3 weeks ago
- An introduction to small molecule drug design with practicals☆15Sep 10, 2026Updated last month
- LACAN filter: Leveraging adjacent co-ocurrence of atomic neighborhoods for molecular filtering☆10Mar 25, 2026Updated 7 months ago
- A pipeline that used ML model based on Rosetta descriptors to predict the binding affinity of protein-protein complexes☆55Sep 15, 2026Updated last month
- ☆13May 24, 2026Updated 5 months ago
- ProteinReDiff: Complex-based ligand-binding proteins redesign by equivariant diffusion-based generative models☆40Nov 25, 2024Updated last year