(only molecules with less than 6 fragments are searched)
type SQL
You can insert plain SQL query here.
In order to search in pbch1m table (having columns: mol, name, formula, molweight), e.g.
SELECT mol, name FROM pbch1m WHERE 'S1C=CC2=C1C=CC=C2' |<| mol LIMIT 20;
To search in chembl table which has tautomer enabled search (having columns: molfile, alogp, hba,
hbd, psa, rtb, ro3_pass, num_ro5_violations, acd_most_apka, acd_most_bpka, acd_logp, acd_logd,
full_mwt, aromatic_rings, heavy_atoms), e.g.
SELECT molfile as mol, alogp, hba, hbd, psa, rtb, ro3_pass, num_ro5_violations, acd_most_apka,
acd_most_bpka, acd_logp, acd_logd, full_mwt, aromatic_rings, heavy_atoms from chembl_taut
where 'ONCc1ccccc1' |<| molfile LIMIT 50;
In order to search in chembl database you need to join the compound_structures table where the
molfile column contains the chemical structures with the compound_properties table where the
different chemical properties are stored using the molregno column, e.g.
SELECT compound_structures.molfile as mol, compound_properties.alogp, compound_properties.hba,
compound_properties.hbd, compound_properties.psa, compound_properties.rtb,
compound_properties.ro3_pass, compound_properties.num_ro5_violations, compound_properties.acd_logd,
compound_properties.full_mwt, compound_properties.aromatic_rings, compound_properties.heavy_atoms
from compound_structures
INNER JOIN compound_properties ON compound_structures.molregno = compound_properties.molregno
where 'ONCc1ccccc1' |<| compound_structures.molfile LIMIT 50;
|<| Substructure search and Fullfragment search
Substructure search:
... WHERE query_structure |<| structure_column_name
... WHERE 'CCC' |<| mol
Fullfragment search:
... WHERE query_transform(query_structure, 'fullfragment') |<| structure_column_name
... WHERE query_transform('CCC', 'fullfragment') |<| mol
|=| Duplicate search
|>| Superstructure search
Similarity search:
... WHERE row (query_structure, similarity_value)::sim_order operator structure_column_name LIMIT n;
... WHERE row ('CCC', 0.8)::sim_order |<~| mol LIMIT 20;