duerrsimon / substrate-scope-plot
☆53Updated 5 years ago
Alternatives and similar repositories for substrate-scope-plot:
Users that are interested in substrate-scope-plot are comparing it to the libraries listed below
- Open-source tool for synthons-based library design.☆74Updated 2 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆47Updated 3 years ago
- Kinase-focused fragment library☆64Updated last month
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year
- ☆34Updated last year
- A tool for setting up free energy simulations.☆35Updated 2 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- ☆73Updated last year
- ☆32Updated 4 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- ☆45Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated last year
- ☆27Updated 9 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆43Updated last month
- Thompson Sampling☆65Updated 2 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆57Updated 2 years ago
- ☆74Updated 7 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆38Updated last week
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 11 months ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆63Updated last week
- The public versio☆47Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆36Updated 8 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆78Updated 9 months ago
- An open library to work with pharmacophores.☆45Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆69Updated last month