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drug-design

Here are 64 public repositories matching this topic...

ejeiffe / Analogue_Generator

Generates chemical analogues from a SMILES string

python chemistry pyqt5 drug-design

Updated Jun 19, 2019
Python

Networks-Learning / nevae

Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019

machine-learning deep-learning graphs drug-discovery drug-design

Updated Nov 22, 2019
Python

frequencykg / BBB_calculator

Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)

drug-discovery drug-design medicinal-chemistry blood-brain-barrier

Updated Sep 27, 2020
Python

KimJR / DrugDesign

PyMOL

bioinformatics pymol drug-design pharmacy

Updated Dec 12, 2020
Python

sbcblab / confid

ConfID: an analytical method for conformational characterization of small molecules using molecular dynamics trajectories

molecular-dynamics drug-design molecules conformational-characterization

Updated Dec 20, 2020
Python

nrohani / ISCMF

ISCMF: Integrated Similarity-Constrained Matrix Factorization for Drug-Drug Interaction Prediction

machine-learning bioinformatics matrix-factorization feature-extraction classification drug-discovery drug-repurposing drug drugbank drugs similarity-measures drug-design manifold-learning link-prediction matrix-decompositions drug-similarity drug-drug-interaction drug-target-interactions iscmf

Updated Mar 3, 2021
Python

RackS103 / Batch-HTVS

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

drug-design batch-processing virtual-screening autodocktools autodock-vina ab-initio-orca

Updated Mar 19, 2021
Python

r4dbot / Biomolecular-simulation

Compilations of hands-on project Biomolecular simulations

tutorial simulation molecular-dynamics pymol molecular-dynamics-simulation docking drug-design gromacs md autodock wsl2

Updated May 7, 2021
Python

CSBG-LSU / BionoiNet

Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.

deep-learning structural-biology drug-design convolutional-neural-network binding-sites deep-neural-network

Updated Jun 22, 2021
Python

ThiagoA20 / chemistry

This platform is a project to facilitate the scientific development of drugs and chemicals, predicting the best ways to create a new molecule and its interaction with the human body through the use of artificial intelligence

bioinformatics chemistry django-rest-framework artificial-intelligence drug-design

Updated Jul 27, 2021
Python

EdoardoGruppi / Deep_Understanding_of_AI_Based_Drug_Discovery

The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules starting from well-known datasets. The selection is carried out through a series of evaluation processes. At first, the output samples of each method are evaluated according to certain physico-chemical properties…

benchmark metrics drug-discovery benchmark-framework drug-design metrics-visualization

Updated Aug 31, 2021
Python

kiranfranklin999 / molpro

MolPro is a comprehensive python package for small molecule generation using protein active site or/and similar molecules using 3D information of molecules with in-silico validation of molecules by docking , pharmacophore hypothesis. Also off target prediction based on the binding site similarities.

python deep-neural-networks docking drug-design pharmacophore-modelling binding-affinity insilico-prediction

Updated Apr 16, 2022
Python

anonyanony0 / PLDock

Neural Protein Ligand Docking: Dataset and Evaluation

machine-learning docking drug-design

Updated Oct 6, 2022
Python

michabirklbauer / PIAWeb

PIAWeb - a graphical web interface for PIA

docker frequency protein-ligand-docking scoring drug-discovery docking drug-design protein-ligand-interactions streamlit

Updated Nov 24, 2022
Python

kotori-y / Scopy

An integrated negative design python library for desirable HTS/VS database design

python cheminformatics drug-discovery rdkit drug-design conda-packages pypi-package compounds-filter

Updated Feb 9, 2023
Python

MagnusBertelsen / gmx_wheel_plus

gmx_wheel+ is a tool for analysing and visualizing the orientation of helical antimicobial peptides based on molecular dynamics simulations

simulation molecular-dynamics-simulation drug-discovery microbiology drug-design gromacs helix peptides bioinformatics-analysis bioinformatics-scripts antimicrobial-peptides bioinformatics-tool bioinformatics-visualization orientation-estimation bilayer

Updated Mar 21, 2023
Python

PaulsGitHubs / Electrophysiology-Chemical-Drug-Signal-Identification

Electrophysiology Chemical Drug Signal Identification, Fentanyl data...

Updated May 29, 2023
Python

longyuxi / algebraic-topology-biomolecules

Studying biomolecules with persistence homology

machine-learning algebraic-topology drug-design persistence-homology

Updated Jun 9, 2023
Python

yjcyxky / antibody-dl

A Collection of Platform, Tools, and Resources for Antibody Engineering

collection drug-discovery awesome-list antibody drug-design curation antibody-design

Updated Jun 30, 2023
Python

futianfan / CORE

CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)

molecule drug-discovery drug-design molecule-generation

Updated Jul 17, 2023
Python

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