Pinned Repositories
banana
BANANA (BAsic NeurAl Network for binding Affinity)
bigbind
The BigBind protein-ligand binding dataset (and BayesBind benchmark)
HIDDEN-GEM
implicit_solvent
Using OpenMM to test how well AMBER + implicit solvent can re-rank docked poses
MODI
Calculate the modelability index (MODI) of a chemical dataset
molecularmodelinglab.github.io
Lab Website
peptide_parser
PhaKinPro
Pharmacokinetic property prediction with QSAR modeling
plantain
Fast and accurate molecular docking with an AI pose scoring function
TrustButVerify_YourData
This repository is meant to hold an example of how one should properly curate their materials science data to
molecularmodelinglab's Repositories
molecularmodelinglab/plantain
Fast and accurate molecular docking with an AI pose scoring function
molecularmodelinglab/bigbind
The BigBind protein-ligand binding dataset (and BayesBind benchmark)
molecularmodelinglab/PhaKinPro
Pharmacokinetic property prediction with QSAR modeling
molecularmodelinglab/HIDDEN-GEM
molecularmodelinglab/banana
BANANA (BAsic NeurAl Network for binding Affinity)
molecularmodelinglab/simsearchserver
molecularmodelinglab/MODI
Calculate the modelability index (MODI) of a chemical dataset
molecularmodelinglab/implicit_solvent
Using OpenMM to test how well AMBER + implicit solvent can re-rank docked poses
molecularmodelinglab/KNIME-Workflows
Repo to put KNIME stuff
molecularmodelinglab/molecularmodelinglab.github.io
Lab Website
molecularmodelinglab/peptide_parser
molecularmodelinglab/plate-ppv
molecularmodelinglab/solubility-competition
Solubility prediction competition for onboarding new lab members
molecularmodelinglab/TrustButVerify_YourData
This repository is meant to hold an example of how one should properly curate their materials science data to
molecularmodelinglab/ACE2_allosteric_modeling
molecularmodelinglab/lupa-colab
molecularmodelinglab/DyeMap
A visual representation of dye structure and color
molecularmodelinglab/Knowledge_Based_Metallomics
molecularmodelinglab/pancreatic_cancer_mixture_modeling
molecularmodelinglab/simsearchserver-develop
Josh and James get under paid