Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - The creation and characterisation of a National Compound Collection
T2 - The Royal Society of Chemistry pilot
AU - Andrews, David M.
AU - Broad, Laura M.
AU - Edwards, Paul J.
AU - Fox, David N.A.
AU - Gallagher, Timothy
AU - Garland, Stephen L.
AU - Kidd, Richard
AU - Sweeney, Joseph B.
PY - 2016
Y1 - 2016
N2 - We present a summary of the National Compound Collection (NCC) pilot; which harvested chemical structure data from 746 publicly-Available PhD theses to create an enhanced database of diverse and interesting (largely organic) molecular entities. The database comprised ∼75000 structure entries, of which 70% were new to ChemSpider at the time of upload. The dataset was evaluated for structural uniqueness by twelve external drug discovery groups from the pharmaceutical, biotech, academic and not-for-profit sectors. These partners generated data reported here comparing the NCC pilot with their in-house compound collections. The proportion of NCC structures considered to be useful for drug discovery ranged from 5-80% depending on the strictness of the filters used; most interestingly from a drug discovery standpoint ∼13k NCC compounds (18% of the NCC) passed the filters and were of good diversity. These compounds are quite different from those that are already present in the screening collections but not so different that they are no longer considered to be drug-like. In general, the drug discovery teams would consider these compounds to be high value molecules for inclusion in their screening collections. This pilot addressed the potential value of unpublished data and explored the practicalities of large-scale data extraction, to inform both retrospective and prospective extraction of chemical data from theses.
AB - We present a summary of the National Compound Collection (NCC) pilot; which harvested chemical structure data from 746 publicly-Available PhD theses to create an enhanced database of diverse and interesting (largely organic) molecular entities. The database comprised ∼75000 structure entries, of which 70% were new to ChemSpider at the time of upload. The dataset was evaluated for structural uniqueness by twelve external drug discovery groups from the pharmaceutical, biotech, academic and not-for-profit sectors. These partners generated data reported here comparing the NCC pilot with their in-house compound collections. The proportion of NCC structures considered to be useful for drug discovery ranged from 5-80% depending on the strictness of the filters used; most interestingly from a drug discovery standpoint ∼13k NCC compounds (18% of the NCC) passed the filters and were of good diversity. These compounds are quite different from those that are already present in the screening collections but not so different that they are no longer considered to be drug-like. In general, the drug discovery teams would consider these compounds to be high value molecules for inclusion in their screening collections. This pilot addressed the potential value of unpublished data and explored the practicalities of large-scale data extraction, to inform both retrospective and prospective extraction of chemical data from theses.
U2 - 10.1039/c6sc00264a
DO - 10.1039/c6sc00264a
M3 - Journal article
AN - SCOPUS:84971483468
VL - 7
SP - 3869
EP - 3878
JO - Chemical Science
JF - Chemical Science
SN - 2041-6520
IS - 6
ER -