ersilia-os / event-fund-ai-drug-discoveryLinks
Coding and data materials for the Event Fund AI for Drug Discovery Course
☆10Updated 2 years ago
Alternatives and similar repositories for event-fund-ai-drug-discovery
Users that are interested in event-fund-ai-drug-discovery are comparing it to the libraries listed below
Sorting:
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆18Updated 3 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆52Updated 4 months ago
- ☆56Updated 2 years ago
- Code used in paper for G-loop mining.☆15Updated 5 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 5 months ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 10 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated 3 weeks ago
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- ☆31Updated 5 years ago
- ☆13Updated 5 months 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 3 months ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆20Updated this week
- Code used to mine surfaces.☆20Updated 5 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- K-means clustering☆22Updated 3 years ago
- AI-powered Virtual Screening☆83Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- Ligand bioactivity prediction☆58Updated last year
- ☆16Updated 9 months ago
- 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 3 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated last month
- Examples of MolScore implementations☆9Updated last year
- ☆18Updated last year
- Thompson Sampling☆70Updated 2 months ago