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Journal of medicinal chemistry, ISSN 0022-2623, 05/2017, Volume 60, Issue 9, pp. 3879 - 3886
Undetected pan-assay interference compounds (PAINS) with false-positive activities in assays often propagate through medicinal chemistry programs and... 
Pharmacology & Pharmacy | Life Sciences & Biomedicine | Chemistry, Medicinal | Science & Technology | Biological Assay | High-Throughput Screening Assays | Drug Discovery | Chemistry, Pharmaceutical | Index Medicus
Journal Article
F1000 research, ISSN 2046-1402, 06/2019, Volume 8, p. 976
The Chemical Information Science Gateway (CISG) of F1000Research was originally conceptualized as a forum for high-quality publications in chemical information... 
Publications | Research & development--R&D | Advisors | Science | Information science | Chemistry | Open access publishing | Researchers | Motivation | Journals | Software | Peer review | Collections | Artificial intelligence | Index Medicus
Journal Article
F1000Research, ISSN 2046-1402, 2015, Volume 4, p. 630
Journal Article
F1000 research, ISSN 2046-1402, 2017, Volume 6, pp. 1764 - 1764
Journal Article
F1000 research, ISSN 2046-1402, 02/2015, Volume 4, pp. 35 - 35
The F1000Research publishing platform offers the opportunity to launch themed article collections as a part of its dynamic publication environment. The idea of... 
Journal Article
RSC advances, ISSN 2046-2069, 08/2017, Volume 7, Issue 65, pp. 41265 - 41271
More than 141 000 inhibitors of human kinases and their activity data were assembled to perform an in-depth analysis of inhibitor promiscuity (single- versus... 
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology
Journal Article
F1000 research, ISSN 2046-1402, 09/2017, Volume 6, p. 1285
Inverse quantitative structure-activity relationship (QSAR) modeling encompasses the generation of compound structures from values of descriptors corresponding... 
Macromolecular Chemistry | Bioinformatics | differential evolution | support vector regression | Chemical space | inverse QSAR | virtual screening | active compounds
Journal Article
MedChemComm, ISSN 2040-2503, 11/2017, Volume 8, Issue 11, pp. 21 - 214
Compounds that are consistently inactive in many screening assays, so-called dark chemical matter (DCM), have recently experienced increasing attention. One of... 
Pharmacology & Pharmacy | Biochemistry & Molecular Biology | Life Sciences & Biomedicine | Chemistry, Medicinal | Science & Technology | Screening | Hypotheses | Assaying | Bioactive compounds | Biological activity
Journal Article
RSC advances, ISSN 2046-2069, 07/2017, Volume 7, Issue 57, pp. 35638 - 35647
Activity artifacts in assays present a major problem for biological screening and medicinal chemistry. Such artifacts are often caused by compounds that form... 
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Substructures | Analogs | Organic chemistry | Artifacts | Screening | Pain | Liabilities | Interference | Assaying | Chemical compounds
Journal Article
Journal Article
F1000Research, ISSN 2046-1402, 2014, Volume 3, pp. 280 - 280
In the big data era, the scientific community is in need of better practices and infrastructures for data deposition and sharing. In addition, scientific... 
Publishing & Peer Review | Data Sharing
Journal Article
Journal of medicinal chemistry, ISSN 0022-2623, 04/2012, Volume 55, Issue 7, pp. 2932 - 2942
Journal Article
The AAPS journal, ISSN 1550-7416, 1/2013, Volume 15, Issue 1, pp. 104 - 111
Journal Article
RSC advances, ISSN 2046-2069, 2015, Volume 5, Issue 54, pp. 43006 - 43015
Shown is a superposition of two analogs (green and orange) on crystallographic ligands (magenta and cyan) forming a three-dimensional activity cliff (MMP... 
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Human | Analogs | Databases | Cliffs | Searching | Coordination compounds | Bioactive | Three dimensional
Journal Article
RSC advances, ISSN 2046-2069, 12/2016, Volume 7, Issue 1, pp. 58 - 66
Multi-target activities of small molecules must be distinguished from apparent promiscuity resulting from assay artifacts. The molecular origins of specific... 
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Organic chemistry | Artifacts | Cliffs | Liabilities
Journal Article
PloS one, ISSN 1932-6203, 05/2015, Volume 10, Issue 5, pp. e0126838 - e0126838
Journal Article
F1000 research, ISSN 2046-1402, 02/2020, Volume 9, p. 100
The ccbmlib Python package is a collection of modules for modeling similarity value distributions based on Tanimoto coefficients for fingerprints available in... 
Journal Article