receptor-ai / pocket-cfdmLinks
Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
☆10Updated this week
Alternatives and similar repositories for pocket-cfdm
Users that are interested in pocket-cfdm are comparing it to the libraries listed below
Sorting:
- ☆20Updated last week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- ☆46Updated 4 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 10 months ago
- ☆17Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆34Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆50Updated 3 months ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated 10 months ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- ☆16Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 4 months ago
- ☆32Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆26Updated 4 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- ☆25Updated 11 months ago
- ☆56Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 10 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆25Updated 2 years ago
- ☆14Updated 5 months ago