Table · dataset · 2026
T‑ANALYZE as a Workflow for Matched Molecule Pair Analysis on Peptides
Listed in HKU DataHub and figshare and Loughborough Research Repository and UP Research Data Repository — shown once because both records carry DOI 10.1021/acs.jcim.6c01414.s003
Matched molecular pairs (MMP) is an approach to finding local changes in structure that give rise to consistent changes in activity.
Description
Assuming molecules A and B are in a matched pair, one can imagine a “transformation”, i.e., adding, removing, or exchanging a small set of atoms that changes A to B. Typical machine-learning algorithms are meant to handle individual molecules A, and model the activity difference between A and the average activity, and are agnostic to the presence of similar compounds in the training set.
In contrast, MMP looks for differences between similar compounds A and B and is agnostic to the absolute value of the activities of A and B. Machine learning models tend to be poor at predicting activity cliffs, while MMP is designed to identify them. Previously, we (Sheridan et al., <i>J. Chem. Inf.
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Model.</i> <b>2006</b>, 46, 180–192) suggested a workflow T-ANALYZE that organizes and displays sets of closely related drug-sized compounds such that any consistent MMP-based structure-activity in a data set can be easily seen. Nowadays, peptides are under consideration as candidate drugs and the MMP approach should be extended to them. Peptides are small enough that they can be treated as connection tables, i.e., atoms connected with bonds.
Alternatively, they can be written as sequences, i.e., a one-dimensional list of monomer names. In this paper, we adapt the T-ANALYZE workflow to peptides represented both as connection tables and as sequences. We demonstrate this on the PAMPA activity of the CycPeptMPDB dataset.
Links
Where it is published
- DOI doi.org/10.1021/acs.jcim.6c01414.s003 ↗
DOI / persistent id · from datahub hku hk
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
metadata API · from datahub hku hk
Topics
- From keywords
- Astronomy & Astrophysics · Cancer · Cancer · Cancer · Cancer · Chemistry · Chemistry · Chemistry · Chemistry · Computer Science & AI · Computer Science & AI · Earth & Environmental Science · Earth & Environmental Science · Earth & Environmental Science · Earth & Environmental Science · Economics & Finance · Economics & Finance · Engineering · Engineering · Engineering · Genetics · Genetics · Genetics · Genetics · Humanities · Humanities · Humanities · Life Sciences · Life Sciences · Life Sciences · Life Sciences · Materials Science · Mathematics & Statistics · Medicine & Health · Medicine & Health · Medicine & Health · Medicine & Health · Ocean & Atmospheric Science · Psychology & Behavioral Science · Social Science · Social Science · Social Science
Provenance · 4 source records, 47 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| HKU DataHub | oai:figshare.com:article/34013746 | 11 d ago | JSON v1 |
| figshare | oai:figshare.com:article/34013746 | 10 d ago | JSON v1 |
| Loughborough Research Repository | oai:figshare.com:article/34013746 | 10 d ago | JSON v1 |
| UP Research Data Repository | oai:figshare.com:article/34013746 | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · datahub hku hk | connector:datahub_hku_hk@1.0.0 | |
| concepts[disease].local:disease:cancer | mapping · figshare com | vocabulary-mapper@1.0.0 | keywords['Cancer'] |
| concepts[disease].local:disease:cancer | mapping · datahub hku hk | vocabulary-mapper@1.0.0 | keywords['Cancer'] |
| concepts[disease].local:disease:cancer | mapping · repository lboro ac uk | vocabulary-mapper@1.0.0 | keywords['Cancer'] |
| concepts[disease].local:disease:cancer | mapping · researchdata up ac za | vocabulary-mapper@1.0.0 | keywords['Cancer'] |
| concepts[field].anzsrc:group:3105 | mapping · datahub hku hk | vocabulary-mapper@1.0.0 | keywords['Genetics'] |
| concepts[field].anzsrc:group:3105 | mapping · repository lboro ac uk | vocabulary-mapper@1.0.0 | keywords['Genetics'] |
| concepts[field].anzsrc:group:3105 | mapping · researchdata up ac za | vocabulary-mapper@1.0.0 | keywords['Genetics'] |
| concepts[field].anzsrc:group:3105 | mapping · figshare com | vocabulary-mapper@1.0.0 | keywords['Genetics'] |
| concepts[field].local:field:astronomy | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · researchdata up ac za | connector:researchdata_up_ac_za@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · datahub hku hk | connector:datahub_hku_hk@1.0.0 | |
| concepts[field].local:field:computer-science-ai | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:computer-science-ai | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata up ac za | connector:researchdata_up_ac_za@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · datahub hku hk | connector:datahub_hku_hk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:economics-finance | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:economics-finance | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:engineering | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:engineering | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:engineering | mapping · researchdata up ac za | connector:researchdata_up_ac_za@1.0.0 | |
| concepts[field].local:field:humanities | mapping · researchdata up ac za | connector:researchdata_up_ac_za@1.0.0 | |
| concepts[field].local:field:humanities | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:humanities | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · researchdata up ac za | connector:researchdata_up_ac_za@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · datahub hku hk | connector:datahub_hku_hk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:materials-science | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:mathematics-statistics | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · datahub hku hk | connector:datahub_hku_hk@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · researchdata up ac za | connector:researchdata_up_ac_za@1.0.0 | |
| concepts[field].local:field:ocean-atmospheric | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:psychology-behavioral | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:social-science | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:social-science | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:social-science | mapping · researchdata up ac za | connector:researchdata_up_ac_za@1.0.0 | |
| description | source · datahub hku hk | connector:datahub_hku_hk@1.0.0 | /metadata/dc/description |
| license | source · datahub hku hk | connector:datahub_hku_hk@1.0.0 | /metadata/dc/rights |
| publication_date | source · datahub hku hk | connector:datahub_hku_hk@1.0.0 | |
| title | source · datahub hku hk | connector:datahub_hku_hk@1.0.0 | /metadata/dc/title |