bazy danych male molekuly

Małe molekuły (small molecules)

Struktury - dostawcy (vendors)

• Library providers:
  • Sigma-Aldrich Millipore
  • enamine
  • life chemicals
  • ...

Meta-bazy danych:

• https://zinc.docking.org/
• https://pubchem.ncbi.nlm.nih.gov/
• https://www.chemspider.com/
• https://search.emolecules.com/

Aktywność małych cząsteczek

• https://www.ebi.ac.uk/chembl/ (:mag_right: 1-phenyl-2-aminopropane, similarity > 99%)
• Także https://pubchem.ncbi.nlm.nih.gov/ - BioAssay
• https://www.bindingdb.org/bind/index.jsp

Leki

• https://www.drugbank.ca/ (:mag_right: 1-phenyl-2-aminopropane)
• https://drugcentral.org/
• Badania Kliniczne:
  • Na świecie: https://clinicaltrials.gov/
  • W Europie: https://www.clinicaltrialsregister.eu/ctr-search/search
  • W Polsce: https://www.badaniaklinicznewpolsce.pl/baza-badan-klinicznych/#/

Bioizostery

• Wykład: bioizostery

• http://www.swissbioisostere.ch/ - baza izosterów (COOH)

Target prediction

• SwissTargetPrediction - website allows you to estimate the most probable macromolecular targets of a small molecule, assumed as bioactive. The prediction is founded on a combination of 2D and 3D similarity with a library of 370'000 known actives on more than 3000 proteins from three different species.

Metabolity

• http://www.hmdb.ca/ - detailed information about small molecule metabolites found in the human body
  • Np: L-tyrosine http://www.hmdb.ca/metabolites/HMDB00158
• http://www.ebi.ac.uk/metabolights/index - a database for Metabolomics experiments and derived information. The database is cross-species, cross-technique and covers metabolite structures and their reference spectra as well as their biological roles, locations and concentrations, and experimental data from metabolic experiments. (:mag_right: urea)
• http://smpdb.ca/ - SMPDB (The Small Molecule Pathway Database) - an interactive, visual database containing more than 618 small molecule pathways found in humans
• cykl mocznikowy (:mag_right: "Urea Cycle")

ADME

• http://www.swissadme.ch/ - website allows you to compute physicochemical descriptors as well as to predict ADME parameters, pharmacokinetic properties, druglike nature and medicinal chemistry friendliness of one or multiple small molecules to support drug discovery