isayevlab / CLEOLinks
☆10Updated 11 months ago
Alternatives and similar repositories for CLEO
Users that are interested in CLEO are comparing it to the libraries listed below
Sorting:
- Machine Learning model for molecular micro-pKa prediction☆47Updated last year
- Mordred port in cpp☆53Updated 10 months ago
- ☆47Updated 5 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Updated 4 years ago
- ☆35Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆46Updated 3 months ago
- ☆25Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Thompson Sampling☆78Updated 8 months ago
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 3 weeks ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Updated 2 months ago
- ☆16Updated 9 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 7 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- 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
- ☆77Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- ☆39Updated 5 months ago
- ☆40Updated 3 years ago
- ☆44Updated 3 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- ☆28Updated 8 months ago