carlesperez94 / frag_pele
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 conformational space
☆37Updated 3 years ago
Alternatives and similar repositories for frag_pele:
Users that are interested in frag_pele are comparing it to the libraries listed below
- ☆45Updated 4 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- An open library to work with pharmacophores.☆45Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- ☆16Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆28Updated this week
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Thompson Sampling☆66Updated 3 weeks ago
- Kinase-focused fragment library☆65Updated 3 months ago
- ☆56Updated 2 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.☆48Updated last month
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆38Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆30Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆73Updated last year
- ☆55Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago
- ☆52Updated 2 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆61Updated 4 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated last week
- ☆34Updated last year
- ☆37Updated 5 months ago