Xundrug / MolTaut
MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
☆17Updated 2 years ago
Alternatives and similar repositories for MolTaut:
Users that are interested in MolTaut are comparing it to the libraries listed below
- Models trained on the SPICE dataset☆10Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated last month
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 3 weeks ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆13Updated last year
- ☆26Updated last year
- ☆18Updated 3 years ago
- Multiscale Simulation Tool for Backmapping☆16Updated last month
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆11Updated last week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆12Updated last month
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 11 months ago
- A tutorials suite for BioSimSpace.☆24Updated 2 weeks ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆12Updated 6 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆25Updated last year
- ☆27Updated last month
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 3 months ago
- ☆22Updated 6 months ago
- ☆28Updated 10 months ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆11Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆9Updated 4 years ago