Chemical space mimicry for drug discovery
We describe a new library generation method, Machine-based Identification of Molecules Inside Characterized Space (MIMICS), that generates sets of molecules inspired by a text-based input. MIMICS-generated libraries were found to preserve distributions of properties while simultaneously increasing s...
| Asıl Yazarlar: | , , , , , , , , , , , , |
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| Materyal Türü: | Journal article |
| Dil: | English |
| Baskı/Yayın Bilgisi: |
American Chemical Society
2017
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| _version_ | 1826278075535458304 |
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| author | Yuan, W Jiang, D Nambiar, D Liew, L Hay, M Bloomstein, J Lu, P Turner, B Le, Q Tibshirani, R Khatri, P Moloney, M Koong, A |
| author_facet | Yuan, W Jiang, D Nambiar, D Liew, L Hay, M Bloomstein, J Lu, P Turner, B Le, Q Tibshirani, R Khatri, P Moloney, M Koong, A |
| author_sort | Yuan, W |
| collection | OXFORD |
| description | We describe a new library generation method, Machine-based Identification of Molecules Inside Characterized Space (MIMICS), that generates sets of molecules inspired by a text-based input. MIMICS-generated libraries were found to preserve distributions of properties while simultaneously increasing structural diversity. Newly identified MIMICS-generated compounds were found to be bioactive as inhibitors of specific components of the unfolded protein response (UPR) and the VEGFR2 pathway in cell-based assays, thus confirming the applicability of this methodology toward drug design applications. Wider application of MIMICS could facilitate the efficient utilization of chemical space. |
| first_indexed | 2024-03-06T23:38:31Z |
| format | Journal article |
| id | oxford-uuid:6e7cbdb8-045b-4c1d-80de-4e2d6f3e3a6b |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T23:38:31Z |
| publishDate | 2017 |
| publisher | American Chemical Society |
| record_format | dspace |
| spelling | oxford-uuid:6e7cbdb8-045b-4c1d-80de-4e2d6f3e3a6b2022-03-26T19:24:50ZChemical space mimicry for drug discoveryJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:6e7cbdb8-045b-4c1d-80de-4e2d6f3e3a6bEnglishSymplectic Elements at OxfordAmerican Chemical Society2017Yuan, WJiang, DNambiar, DLiew, LHay, MBloomstein, JLu, PTurner, BLe, QTibshirani, RKhatri, PMoloney, MKoong, AWe describe a new library generation method, Machine-based Identification of Molecules Inside Characterized Space (MIMICS), that generates sets of molecules inspired by a text-based input. MIMICS-generated libraries were found to preserve distributions of properties while simultaneously increasing structural diversity. Newly identified MIMICS-generated compounds were found to be bioactive as inhibitors of specific components of the unfolded protein response (UPR) and the VEGFR2 pathway in cell-based assays, thus confirming the applicability of this methodology toward drug design applications. Wider application of MIMICS could facilitate the efficient utilization of chemical space. |
| spellingShingle | Yuan, W Jiang, D Nambiar, D Liew, L Hay, M Bloomstein, J Lu, P Turner, B Le, Q Tibshirani, R Khatri, P Moloney, M Koong, A Chemical space mimicry for drug discovery |
| title | Chemical space mimicry for drug discovery |
| title_full | Chemical space mimicry for drug discovery |
| title_fullStr | Chemical space mimicry for drug discovery |
| title_full_unstemmed | Chemical space mimicry for drug discovery |
| title_short | Chemical space mimicry for drug discovery |
| title_sort | chemical space mimicry for drug discovery |
| work_keys_str_mv | AT yuanw chemicalspacemimicryfordrugdiscovery AT jiangd chemicalspacemimicryfordrugdiscovery AT nambiard chemicalspacemimicryfordrugdiscovery AT liewl chemicalspacemimicryfordrugdiscovery AT haym chemicalspacemimicryfordrugdiscovery AT bloomsteinj chemicalspacemimicryfordrugdiscovery AT lup chemicalspacemimicryfordrugdiscovery AT turnerb chemicalspacemimicryfordrugdiscovery AT leq chemicalspacemimicryfordrugdiscovery AT tibshiranir chemicalspacemimicryfordrugdiscovery AT khatrip chemicalspacemimicryfordrugdiscovery AT moloneym chemicalspacemimicryfordrugdiscovery AT koonga chemicalspacemimicryfordrugdiscovery |