Xundrug / MolTautLinks
MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
☆18Updated 2 years ago
Alternatives and similar repositories for MolTaut
Users that are interested in MolTaut are comparing it to the libraries listed below
Sorting:
- ☆28Updated last year
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- Models trained on the SPICE dataset☆10Updated 3 years ago
- ☆28Updated 5 months ago
- Tautomer ratios in solution☆26Updated 4 years ago
- Multiscale Simulation Tool for Backmapping☆19Updated 3 weeks ago
- ☆35Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 10 months ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- ☆25Updated 3 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Free Parametrization for Small Molecules☆42Updated this week
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 3 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 9 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆43Updated last week
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆39Updated this week
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆30Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- Tool to predict water molecules placement and energy in ligand binding sites☆30Updated 3 weeks ago