oxpig / MolSnapperLinks
☆51Updated 5 months ago
Alternatives and similar repositories for MolSnapper
Users that are interested in MolSnapper are comparing it to the libraries listed below
Sorting:
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆42Updated 4 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 7 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 5 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆26Updated last week
- Computational Chemistry Workflows☆55Updated 3 years ago
- Fully automated high-throughput MD pipeline☆81Updated last month
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated last week
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆56Updated 5 months ago
- ☆40Updated 7 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- ☆25Updated 8 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 4 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 7 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆30Updated 2 weeks ago
- ☆12Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆23Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- ☆19Updated 8 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 4 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆81Updated last month
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆114Updated last week
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆34Updated 3 months ago
- ☆55Updated last month
- ☆51Updated 7 months ago