whoyouwith91 / solvation_energy_predictionLinks
This repo contains the codes to run solvation free energy prediction.
☆11Updated 3 years ago
Alternatives and similar repositories for solvation_energy_prediction
Users that are interested in solvation_energy_prediction are comparing it to the libraries listed below
Sorting:
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆47Updated 5 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆35Updated last year
- 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 4 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.☆54Updated 6 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆31Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- ☆31Updated last year
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Computation of the drug-target relative residence times from RAMD simulations☆16Updated last year
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆25Updated last year
- ☆39Updated 3 years ago
- ☆44Updated 3 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 10 months ago
- Mordred port in cpp☆50Updated 7 months ago
- ☆76Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- ☆57Updated 3 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆32Updated 4 years ago
- An open library to work with pharmacophores.☆46Updated 2 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 6 months ago
- ☆27Updated 2 years ago
- A tutorials suite for BioSimSpace.☆28Updated last week