Evidence map›Paper›PMID 25790752›Full record

ArticleScientific reports2015

Clustered distribution of natural product leads of drugs in the chemical space as influenced by the privileged target-sites.

Lin Tao, Feng Zhu, Chu Qin, Cheng Zhang, Shangying Chen, Peng Zhang, Cunlong Zhang, Chunyan Tan, Chunmei Gao, Zhe Chen and 2 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Scientific reports, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.

0numbers the graph read from it
0cells of the map it votes in
8citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

8 citing papers in PubMed.

  1. Review
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4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

12 authors.

Lin Tao1] Department of Pharmacology and Pharmaceutical Sciences, School of Medicine, Tsinghua University, the Ministry-Province Jointly Constructed Base for State Key Lab-Shenzhen Key Laboratory of Chemical Biology, the Graduate School at Shenzhen, Tsinghua University, Shenzhen, and Shenzhen Technology and Engineering Laboratory for Personalized Cancer Diagnostics and Therapeutics, PO Box 518000, P. R. China [2] Bioinformatics and Drug Design Group, Department of Pharmacy, and Center for Computational Science and Engineering, National University of Singapore, Singapore 117543 [3] NUS Graduate School for Integrative Sciences and Engineering, Singapore 117456.
Feng Zhu1] Department of Pharmacology and Pharmaceutical Sciences, School of Medicine, Tsinghua University, the Ministry-Province Jointly Constructed Base for State Key Lab-Shenzhen Key Laboratory of Chemical Biology, the Graduate School at Shenzhen, Tsinghua University, Shenzhen, and Shenzhen Technology and Engineering Laboratory for Personalized Cancer Diagnostics and Therapeutics, PO Box 518000, P. R. China [2] Bioinformatics and Drug Design Group, Department of Pharmacy, and Center for Computational Science and Engineering, National University of Singapore, Singapore 117543 [3] Innovative Drug Research Centre and College of Chemistry and Chemical Engineering, Chongqing University, Chongqing, P. R. China.
Chu Qin1] Bioinformatics and Drug Design Group, Department of Pharmacy, and Center for Computational Science and Engineering, National University of Singapore, Singapore 117543 [2] NUS Graduate School for Integrative Sciences and Engineering, Singapore 117456.
Cheng ZhangBioinformatics and Drug Design Group, Department of Pharmacy, and Center for Computational Science and Engineering, National University of Singapore, Singapore 117543.
Shangying ChenBioinformatics and Drug Design Group, Department of Pharmacy, and Center for Computational Science and Engineering, National University of Singapore, Singapore 117543.
Peng ZhangBioinformatics and Drug Design Group, Department of Pharmacy, and Center for Computational Science and Engineering, National University of Singapore, Singapore 117543.
Cunlong ZhangDepartment of Pharmacology and Pharmaceutical Sciences, School of Medicine, Tsinghua University, the Ministry-Province Jointly Constructed Base for State Key Lab-Shenzhen Key Laboratory of Chemical Biology, the Graduate School at Shenzhen, Tsinghua University, Shenzhen, and Shenzhen Technology and Engineering Laboratory for Personalized Cancer Diagnostics and Therapeutics, PO Box 518000, P. R. China.
Chunyan TanDepartment of Pharmacology and Pharmaceutical Sciences, School of Medicine, Tsinghua University, the Ministry-Province Jointly Constructed Base for State Key Lab-Shenzhen Key Laboratory of Chemical Biology, the Graduate School at Shenzhen, Tsinghua University, Shenzhen, and Shenzhen Technology and Engineering Laboratory for Personalized Cancer Diagnostics and Therapeutics, PO Box 518000, P. R. China.
Chunmei GaoDepartment of Pharmacology and Pharmaceutical Sciences, School of Medicine, Tsinghua University, the Ministry-Province Jointly Constructed Base for State Key Lab-Shenzhen Key Laboratory of Chemical Biology, the Graduate School at Shenzhen, Tsinghua University, Shenzhen, and Shenzhen Technology and Engineering Laboratory for Personalized Cancer Diagnostics and Therapeutics, PO Box 518000, P. R. China.
Zhe ChenZhejiang Key Laboratory of Gastro-intestinal Pathophysiology, Zhejiang Hospital of Traditional Chinese Medicine, Zhejiang Chinese Medical University, Hangzhou, P. R. China.
Yuyang JiangDepartment of Pharmacology and Pharmaceutical Sciences, School of Medicine, Tsinghua University, the Ministry-Province Jointly Constructed Base for State Key Lab-Shenzhen Key Laboratory of Chemical Biology, the Graduate School at Shenzhen, Tsinghua University, Shenzhen, and Shenzhen Technology and Engineering Laboratory for Personalized Cancer Diagnostics and Therapeutics, PO Box 518000, P. R. China.
Yu Zong Chen1] Department of Pharmacology and Pharmaceutical Sciences, School of Medicine, Tsinghua University, the Ministry-Province Jointly Constructed Base for State Key Lab-Shenzhen Key Laboratory of Chemical Biology, the Graduate School at Shenzhen, Tsinghua University, Shenzhen, and Shenzhen Technology and Engineering Laboratory for Personalized Cancer Diagnostics and Therapeutics, PO Box 518000, P. R. China [2] Bioinformatics and Drug Design Group, Department of Pharmacy, and Center for Computational Science and Engineering, National University of Singapore, Singapore 117543 [3] NUS Graduate School for Integrative Sciences and Engineering, Singapore 117456.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Some natural product leads of drugs (NPLDs) have been found to congregate in the chemical space. The extent, detailed patterns, and mechanisms of this congregation phenomenon have not been fully investigated and their usefulness for NPLD discovery needs to be more extensively tested. In this work, we generated and evaluated the distribution patterns of 442 NPLDs of 749 pre-2013 approved and 263 clinical trial small molecule drugs in the chemical space represented by the molecular scaffold and fingerprint trees of 137,836 non-redundant natural products. In the molecular scaffold trees, 62.7% approved and 37.4% clinical trial NPLDs congregate in 62 drug-productive scaffolds/scaffold-branches. In the molecular fingerprint tree, 82.5% approved and 63.0% clinical trial NPLDs are clustered in 60 drug-productive clusters (DCs) partly due to their preferential binding to 45 privileged target-site classes. The distribution patterns of the NPLDs are distinguished from those of the bioactive natural products. 11.7% of the NPLDs in these DCs have remote-similarity relationship with the nearest NPLD in their own DC. The majority of the new NPLDs emerge from preexisting DCs. The usefulness of the derived knowledge for NPLD discovery was demonstrated by the recognition of the new NPLDs of 2013-2014 approved drugs.

Indexed as

Drug DiscoveryBiological ProductsMolecular StructureBiological Products

Identifiers

PMID25790752
PMCPMC5380136

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.