IanAWatson / LillyMolLinks
LillyMol Public Code
☆15Updated this week
Alternatives and similar repositories for LillyMol
Users that are interested in LillyMol are comparing it to the libraries listed below
Sorting:
- ☆18Updated last year
- ☆13Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Updated 10 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Updated 2 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆20Updated 11 months ago
- ☆27Updated 11 months ago
- ☆41Updated 3 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆69Updated 3 months ago
- Implementation of SCINS☆15Updated last year
- Generates and scores synthetically tractable elaborations from fragment screens☆21Updated this week
- ☆54Updated 9 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 7 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- ☆17Updated 2 years ago
- ☆20Updated 8 months ago
- Code Space of SynLlama☆43Updated last month
- protein structure prediction with precision☆26Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- ☆35Updated 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
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Updated 2 years ago
- ☆25Updated 2 years ago
- ☆52Updated 4 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 3 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆80Updated last year