deepmirror / small-mol-genLinks
☆17Updated last year
Alternatives and similar repositories for small-mol-gen
Users that are interested in small-mol-gen are comparing it to the libraries listed below
Sorting:
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- ☆53Updated 8 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 weeks ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆13Updated last year
- ☆17Updated last year
- ☆18Updated last year
- ☆26Updated 10 months ago
- 3D ligand-based pharmacophore modeling☆52Updated 8 months ago
- ☆47Updated 5 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- A Multi-Task Generative model for Structure-Based Drug Design☆54Updated last week
- ☆55Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Updated 9 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- ☆26Updated 3 years ago
- ☆56Updated last year
- ☆26Updated last year
- ☆35Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 2 months ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago