wolberlab / dynophoresLinks
Dynamic pharmacophore modeling of molecular interactions
☆35Updated last year
Alternatives and similar repositories for dynophores
Users that are interested in dynophores are comparing it to the libraries listed below
Sorting:
- ☆34Updated last year
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 4 months ago
- Mordred port in cpp☆50Updated 5 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- ☆46Updated 4 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- Machine Learning model for molecular micro-pKa prediction☆42Updated 10 months ago
- ☆76Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆55Updated this week
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 8 months ago
- ☆25Updated last year
- Thompson Sampling☆74Updated 3 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 10 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆46Updated 2 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 5 months ago
- Computational Chemistry Workflows☆54Updated 3 years ago
- ☆31Updated last year
- ☆28Updated 3 months ago
- ☆64Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆44Updated 3 years ago
- This repo contains the codes to run solvation free energy prediction.☆11Updated 3 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆42Updated last month
- ☆84Updated last year