giovanni-bolcato / deepFMPOv3DLinks
Implementation of Shape and Electrostatic similarity metric in deepFMPO.
☆45Updated 3 years ago
Alternatives and similar repositories for deepFMPOv3D
Users that are interested in deepFMPOv3D are comparing it to the libraries listed below
Sorting:
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- ☆46Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆17Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last week
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- ☆35Updated last year
- ☆25Updated last year
- ☆27Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆25Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆21Updated last week
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated 11 months ago
- ☆51Updated 4 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 5 months ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 5 months ago
- ☆55Updated 2 weeks ago
- Open-source tool for synthons-based library design.☆81Updated 8 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- ☆27Updated 2 years ago