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:
- ☆47Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆26Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 5 months ago
- ☆17Updated last year
- ☆51Updated 5 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆35Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated 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.☆56Updated 7 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆25Updated last year
- ☆28Updated 5 months ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- ☆55Updated 3 weeks ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- An open library to work with pharmacophores.☆46Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆23Updated last week
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆32Updated 4 years ago