hutchisonlab / QupKakeLinks
Machine Learning model for molecular micro-pKa prediction
☆41Updated 8 months ago
Alternatives and similar repositories for QupKake
Users that are interested in QupKake are comparing it to the libraries listed below
Sorting:
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Mordred port in cpp☆49Updated 3 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.☆49Updated 2 months ago
- ☆28Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 6 months ago
- ☆74Updated 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…☆31Updated 2 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆34Updated last year
- BitBIRCH clustering algorithm☆79Updated last week
- Thompson Sampling☆67Updated last month
- ☆28Updated 3 weeks ago
- Repository for the 2024 OpenFE industry benchmark efforts☆21Updated last month
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆63Updated 5 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- ☆26Updated last year
- A tutorials suite for BioSimSpace.☆25Updated last month
- ☆28Updated last month
- A Comprehensive Topological Complexity Indicator for Small Molecules☆17Updated 8 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆30Updated this week
- An open library to work with pharmacophores.☆45Updated last year
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 10 months ago
- ☆65Updated last year
- Set up relative free energy calculations using a common scaffold☆23Updated last month
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year