medicinal-chemistry

There are 2 repositories under medicinal-chemistry topic.

• datamol-io / datamol

  Molecular Processing Made Easy.

  cheminformaticsdrug-designdrug-discoverymedicinal-chemistrymoleculemoleculespythonrdkit
  Language:Python 431

• quantaosun / Dock-MD-FEP

  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

  gpumedicinal-chemistrysimulationfree-energy-perturbation
  Language:Jupyter Notebook 39

• 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-discoverymedicinal-chemistryblood-brain-barrierdrug-design
  Language:Python 11

• nanome-ai / nanome-lib

  Nanome Lib - Python API for Nanome Plugins

  virtual-realitychemistrypythonapiplugincomputational-chemistrycomputationalbiologymedicinal-chemistrynanome-pluginsnanome
  Language:Python 7

• virtualscreenlab / Sergey-Shityakov

  Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Wuerzburg University, Germany

  biomedicineblood-brain-barrierchemoinformaticsdrug-designmedicinal-chemistry
  Language:Python 6

• cmk323 / computational-drug-discovery-project

  The goal of this project is to generate a linear regression model that accepts ChEMBL inhibitor data for a target of interest as input and produces inhibitor bioactivity predictions with respect to the specified target as output.

  bioactivitydata-sciencedrug-discoveryinhibitorsmachine-learningmedicinal-chemistrypython
  Language:Jupyter Notebook 5

• quantaosun / labodock_binder

  Open-sourced, this workflow stands out as one of the premier methods for generating protein-ligand interaction images. With direct accessibility through your browser, it prioritizes enhanced user-friendliness and accessibility.

  dockingmedicinal-chemistryprotein-ligand
  Language:Jupyter Notebook 2
• Carol_Culadora_ASA_EN

  carolchemie / Carol_Culadora_ASA_EN

  Theorical yield calculator to acethysalici acid's synthesis

  medicinal-chemistryorganic-chemistryorganic-synthesis
  Language:Python 1

• carolchemie / Carol_Culadora_RMSD_PT

  medicinal-chemistrymolecular-dockingmolecular-modelingdocking-molecularmodelagem-molecularquimica-medicinal
  Language:Python 1

• KlementineJBS / USYD_PhD_ELN

  This repository forms the electronic laboratory notebook (ELN)for Klementine Burrell-Sander's PhD's

  medicinal-chemistryorganic-chemistryopen-sourcedrug-discoverytuberculosis
  1

• StructuralGenomicsConsortium / CNP18-DENVRdrp-VirtualScreen

  An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on using virtual screening of a library to generate hits

  drug-discoverymedicinal-chemistryvirtual-screening
  1

• LinasData / DataAIchemist

  Short information about this GitHub profile

  bioinformaticscheminformaticsdata-sciencehealth-data-sciencemedicinal-chemistrydatadata-engineeringgis-data
  0

• StructuralGenomicsConsortium / CNP17-DENVRdrp-EnamineCovalent

  An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the Enamine covalent library

  drug-discoveryhigh-throughput-screeningmedicinal-chemistrycovalent-drug
  0

• StructuralGenomicsConsortium / CNP19-CHIKVhelicase-Covalent

  An SGC Open Chemistry Networks Project (number 19) dedicated to finding hits vs CHIKV nsp2 helicase based on a HTS of a Enamine Covalent library.

  drug-discoveryhigh-throughput-screeningmedicinal-chemistry
  0

• StructuralGenomicsConsortium / CNP20-CHIKVhelicase-VirtualScreen

  An SGC Open Chemistry Networks Project (number 20) dedicated to finding hits vs CHIKV nsp2 helicase based on a Virtual Screen of Enamine REAL compounds.

  drug-discoverymedicinal-chemistryvirtual-screening
  0

• StructuralGenomicsConsortium / CNP21-CHIKVhelicase-Asinex

  An SGC Open Chemistry Networks Project (number 21) dedicated to finding hits vs CHIKV nsp2 helicase based on a HTS of a Asinex library.

  drug-discoveryhigh-throughput-screeningmedicinal-chemistry
  0

• AMcqueen1980 / ProbeInformatics

  Cheminformatic analysis of 8-AQ fluorescent probes

  cheminformaticsmalariamedicinal-chemistry
  Language:Jupyter Notebook

• danielSoler93 / approved_drugs

  Track hit to lead campaigns of all approved drugs

  medicinal-chemistrychemistrydrug-discoveryapproved-drugsdrugsfdasar

• StructuralGenomicsConsortium / CNP10-CHIKV-Naphthoquinone

  An Open Chemistry Network dedicated to finding hits vs CHIKV based on a hit containing an naphthoquinone.

  drug-discoverymedicinal-chemistry

• StructuralGenomicsConsortium / CNP11-DENVRdrp-LifeChem

  An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the LifeChemicals library

  drug-discoveryhigh-throughput-screeningmedicinal-chemistry

• StructuralGenomicsConsortium / CNP26_DENVRdrp_ReferenceCmpds

  An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on identifying a DENV reference compound

  drug-discoverymedicinal-chemistry

• StructuralGenomicsConsortium / CNP9-DENVRdrp-ChEMBL

  An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the ChEMBL database

  chembldata-miningdrug-discoverymedicinal-chemistryphenotypic-data