receptor-ai / pocket-cfdmLinks
Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
☆10Updated 3 months ago
Alternatives and similar repositories for pocket-cfdm
Users that are interested in pocket-cfdm are comparing it to the libraries listed below
Sorting:
- ☆25Updated 2 weeks 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…☆17Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- ☆52Updated 6 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 5 months ago
- ☆19Updated 8 months ago
- ☆32Updated 2 years ago
- ☆47Updated 5 years ago
- ☆55Updated last month
- ML-guided visual inspection for molecular docking☆20Updated 5 months ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated 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.☆57Updated 7 months ago
- ☆19Updated 5 months ago
- ☆25Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆26Updated 3 weeks ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆38Updated last week
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆17Updated 3 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 7 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆58Updated 2 years ago
- ☆27Updated last year