grisoniFr / scaffold_hopping_whalesLinks
Code to perform scaffold hopping and virtual screening using WHALES descriptors.
☆31Updated 4 years ago
Alternatives and similar repositories for scaffold_hopping_whales
Users that are interested in scaffold_hopping_whales are comparing it to the libraries listed below
Sorting:
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- ☆56Updated 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 7 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 3 months ago
- ☆46Updated 4 years ago
- ☆19Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆26Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Ligand bioactivity prediction☆58Updated last year
- ☆55Updated this week
- ☆27Updated 2 years ago
- ☆50Updated 3 months ago
- ☆34Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆20Updated last year
- ☆17Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- ☆30Updated 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
- Kinase-focused fragment library☆65Updated last month
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆43Updated last year
- ☆54Updated 5 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆55Updated last year
- ☆25Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year