carlesperez94 / frag_peleLinks
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 4 years ago
Alternatives and similar repositories for frag_pele
Users that are interested in frag_pele are comparing it to the libraries listed below
Sorting:
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Open-source tool for synthons-based library design.☆81Updated 8 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆46Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years 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.☆50Updated 5 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆17Updated last year
- ☆76Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- ☆35Updated last year
- ☆55Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- ☆55Updated 2 weeks ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 4 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆70Updated 8 months ago
- RF-Score-VS binary☆31Updated 6 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
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Kinase-focused fragment library☆65Updated last week
- ☆51Updated 4 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Thompson Sampling☆74Updated 4 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Ligand bioactivity prediction☆58Updated last year