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Applicability Domain

automated-ligand-net-workflow

This automated workflow allows the user to generate a model to predict protein-ligand features through a regression approach. It also offers the user whether he wants to predict a ligand for a specific protein as active or decoy (classification ML approach).

biasnet

Scaffold Analysis of Ligands Causing GPCR Bias Signaling

boincattacc

BOINC@TACC project: provides a conduit for routing high-throughput computing jobs from TACC resources to the BOINC server.

cacti

cadd-workflows

clustercv

Cluster-cross-validation for ligand-based models

covid19ddc

Repository for COVID19 drug discovery consortium

dlscore

DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity

hypopt

⏸ Parallelized hyper-param optimization with validation set, not crossval

kinasepkipred

Model to predict kinase-ligand pKi values.

ligand-net-workflow

Workflow that works as a shell where the user inputs protein-ligand data to determine whether a ligand is an active or a decoy for that specific protein

ligandnet

LigandNet, a tool that combines different machine learning models into one platform for protein-specific ligand activity prediction.

opendmpk

Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmacokinetic properties of drug molecules.

pdb-h-h

Scripts for finding and analyzing homoplolar C-H···H-C contacts in NMR structures

redial-2020

reinvent

sirimullalab.github.io

Lab website

subcellular_prediction

Protein sub-cellular location prediction

vinaxb

AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina