Pinned Repositories
3DGCN
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation
Antibody-SARS-CoV-2-Molecular-Dynamics-setup-and-energy-estimation
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).
CADD-Workflows
CoDe-DTI
CoDe-DTI: Collaborative Deep Learning-based Drug-Target Interaction Predictior
deep-learning
Multi-layer perceptron, cnn,opencv
deep-rules
Ten Quick Tips for Deep Learning in Biology
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
DeepChem-Workshop
DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials
DeepConv-DTI
VirtualChemist's Repositories
VirtualChemist/Antibody-SARS-CoV-2-Molecular-Dynamics-setup-and-energy-estimation
VirtualChemist/deep-learning
Multi-layer perceptron, cnn,opencv
VirtualChemist/deep-rules
Ten Quick Tips for Deep Learning in Biology
VirtualChemist/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
VirtualChemist/DeepConv-DTI
VirtualChemist/DeeplyTough
VirtualChemist/Docking-of-metallo-proteins-with-autodock4
An step-by-step tutorial to dock proteins in presence of metall ion and ligands (feedback is acepted).
VirtualChemist/e3fp
3D molecular fingerprints
VirtualChemist/fastbook
Draft of the fastai book
VirtualChemist/GNN_DTI
VirtualChemist/htmd
HTMD: Programming Environment for Molecular Discovery
VirtualChemist/LigandNet
LigandNet, a tool which combines different machine learning models into one platform for the prediction of the state of the ligands either actives or inactives for a particular proteins.
VirtualChemist/Machine-learning
prediction using different machine learning algorithm
VirtualChemist/Molecuar-Docking-with-Autodock4
A basic step-by-step tutorial to run molecular docking.
VirtualChemist/Molecular-dyamics-protein-in-water
A tutorial to run molecular dynamics (protein in water) with Gromacs
VirtualChemist/Molecular-dynamics-proteina-ligando
An step by step procedure to perform molecualr dynamics (protein-ligand complex) with gromcas (MPI GPU)
VirtualChemist/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
VirtualChemist/morld
VirtualChemist/openDMPK
Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmacokinetic properties of drug molecules.
VirtualChemist/pafnucy-convert
VirtualChemist/PredBind
Prediction of Binding Affinities using neuronal networks
VirtualChemist/ReinventCommunity
VirtualChemist/RosENet
VirtualChemist/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
VirtualChemist/SIEVE-Score
SIEVE-Score: interaction energy-based virtual screening method based on random forest.
VirtualChemist/SMILESVecProteinRepresentation
VirtualChemist/SPVec
SPVec: A Word2vec-inspired feature representation method for Drug-Target Interaction Prediction
VirtualChemist/supervised-learning
linear regression with single features and multi features,logistic regression
VirtualChemist/taba
Repository for the Taba tool
VirtualChemist/tltsne
Time-lagged t-SNE of molecular trajectories