Mining the features that contribute to oral bioavailability in peptide middle space - sub-project from Postdoctoral position at the University of Queensland (Australia)
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Updated
Apr 14, 2016 - R
Mining the features that contribute to oral bioavailability in peptide middle space - sub-project from Postdoctoral position at the University of Queensland (Australia)
This repository contains the files created and used for the Opportunities for Undergraduate Research Program, 2018.
Python API for Pharmer
Generates chemical analogues from a SMILES string
RML Introduction to Structural Biology
Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
This my personal website
An explainable inductive learning model on gene regulatory and toxicogenomic knowledge graph (under development...)
Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)
ConfID: an analytical method for conformational characterization of small molecules using molecular dynamics trajectories
💊 ML Pipeline for Drug Discovery | 🏆 Microsoft Imagine Cup Americas Finalist
A demo material for virtual-flow
Python for chemoinformatics
ISCMF: Integrated Similarity-Constrained Matrix Factorization for Drug-Drug Interaction Prediction
A Bash script to submit batch jobs to ORCA, OpenBabel, MGLTools, and Autodock Vina. Automatically checks for syntax errors in ORCA input files, and can also identify ORCA runtime crashes. Organizes log files into individual directories, and creates an easy to read results summary text file. Created by Rac Mukkamala
Compilations of hands-on project Biomolecular simulations
Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.
A script using RDKit to reproduce the BBB score reported by Gupta.
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