PatWalters / metkLinks
Model Evaluation Toolkit
☆27Updated 6 years ago
Alternatives and similar repositories for metk
Users that are interested in metk are comparing it to the libraries listed below
Sorting:
- ☆43Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆45Updated 4 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- ☆21Updated 4 years ago
- faster docking☆19Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- chemalot: a command-line cheminformatics open-source package☆37Updated 2 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆57Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆73Updated 3 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Kinase-focused fragment library☆65Updated this week
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 2 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆36Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- ☆73Updated last year
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 4 months ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆29Updated 2 years ago
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- ☆13Updated 3 weeks ago
- Set up relative free energy calculations using a common scaffold☆23Updated last month
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 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
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Thompson Sampling☆67Updated 3 weeks ago