wolberlab / dynophoresLinks
Dynamic pharmacophore modeling of molecular interactions
☆36Updated last year
Alternatives and similar repositories for dynophores
Users that are interested in dynophores are comparing it to the libraries listed below
Sorting:
- ☆47Updated 5 years ago
- An open library to work with pharmacophores.☆46Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- ☆35Updated last year
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Mordred port in cpp☆50Updated 7 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated 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.☆54Updated 6 months ago
- ☆76Updated 2 years ago
- Thompson Sampling☆76Updated 5 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 2 years ago
- ☆25Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 3 weeks 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
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆65Updated 4 years ago
- ☆17Updated last year
- The official repository of Uni-pKa☆82Updated 6 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- Accurate prediction of protein pKa with representation learning☆44Updated 8 months ago
- ☆55Updated 3 weeks ago
- Tool to predict water molecules placement and energy in ligand binding sites☆30Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆39Updated 3 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆51Updated 4 years ago
- ☆44Updated 3 years ago