mandos 0.1.0

Get the biological targets of compounds.

Mandos

A pragmatic tool for cheminformatics and drug discovery.

Example:

cat "VREFGVBLTWBCJP-UHFFFAOYSA-N" > compounds.txt
mandos search mechanism,activity,atc,trial,predicted compounds.txt

It will output a CSV file containing extended data and a simple text file of compound–predicate–object triples:

CHEMBL661 (alprazolam)  positive allosteric modulator  CHEMBL2093872 (GABA-A receptor; anion channel)
CHEMBL661 (alprazolam)  activity at                    CHEMBL2093872 (GABA-A receptor; anion channel)
CHEMBL661 (alprazolam)  activity at                    CHEMBL2096986 (Cholecystokinin receptor)
CHEMBL661 (alprazolam)  activity at                    CHEMBL4106143 (BRD4/HDAC1)
CHEMBL661 (alprazolam)  predicted at                   CHEMBL2094116 (Serotonin 3 (5-HT3) receptor)
CHEMBL661 (alprazolam)  predicted at                   CHEMBL4430    (Cytochrome P450 17A1)
CHEMBL661 (alprazolam)  phase-3 trial for              D012559       (Schizophrenia)
CHEMBL661 (alprazolam)  phase-4 trial for              D016584       (Panic Disorder)
CHEMBL661 (alprazolam)  phase-4 trial for              D016584       (Anxiety Disorders)
CHEMBL661 (alprazolam)  has ATC L3 code                N05B          (ANXIOLYTICS)
CHEMBL661 (alprazolam)  has ATC L4 code                N05BA         (Benzodiazepine derivatives)

See the docs for more info.

New issues and pull requests are welcome. Please refer to the contributing guide. Generated with Tyrannosaurus.