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Journal of Medicinal Chemistry, ISSN 0022-2623, 07/2014, Volume 57, Issue 14, pp. 5845 - 5859
We have analyzed the rings, ring systems, and frameworks in drugs listed in the FDA Orange Book to understand the frequency, timelines, molecular property... 
PROFILES | PURSUIT | DESIGN | IMPACT | CHEMISTRY, MEDICINAL | LEAD DISCOVERY | DATABASE | CHEMISTRY | DIVERSITY | TIME | TOOL | Small Molecule Libraries - chemistry | Molecular Structure | Algorithms | Pharmaceutical Preparations - chemistry | Small Molecule Libraries - therapeutic use
Journal Article
Scientific Reports, ISSN 2045-2322, 03/2017, Volume 7, Issue 1, p. 42717
Journal Article
2016, Biomedical science, ISBN 9781482217834, xv, 526
In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications provides a comprehensive, unified, and in-depth overview of the current... 
chemistry | Models, Molecular | Small Molecule Libraries | Drug Discovery | methods | Drug development | Medicine: General Issues | Pharmacology | Biopharmaceutics | Small Molecule Libraries - chemistry
Book
Chemical communications (Cambridge, England), ISSN 1359-7345, 12/2015, Volume 51, Issue 94, pp. 16733 - 16749
Semiconducting organic nanoparticles have recently attracted increasing attention in the chemical and biomedical fields. Such nanoparticles are mainly composed... 
Fluorescence | Small Molecule Libraries - chemistry | Polymers - chemistry | Nanoparticles - chemistry | Drug Delivery Systems
Journal Article
Journal of Medicinal Chemistry, ISSN 0022-2623, 11/2016, Volume 59, Issue 22, pp. 10285 - 10290
In PubChem screening assays, 466 highly promiscuous compounds were identified that were examined for known pan-assay interference compounds (PAINS) and... 
CHEMISTRY, MEDICINAL | DISCOVERY | PAINS | Small Molecule Libraries - chemistry | Molecular Structure | Polypharmacology | Drug Evaluation, Preclinical
Journal Article
Nature Chemical Biology, ISSN 1552-4450, 07/2015, Volume 11, Issue 8, pp. 536 - 541
Journal Article
Nature Communications, ISSN 2041-1723, 2012, Volume 3, Issue 1, pp. 1033 - 1033
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 04/2010, Volume 50, Issue 4, pp. 572 - 584
Here, we present the algorithm and validation for OMEGA, a systematic, knowledge-based conformer generator. The algorithm consists of three phases: assembly of... 
Computational Chemistry | CHEMISTRY, MEDICINAL | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | SEARCH | PERFORMANCE | COMPUTER SCIENCE, INFORMATION SYSTEMS | CONFORMATIONAL-ANALYSIS | CATALYST | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | ACCURACY | Small Molecule Libraries - chemistry | Ligands | Algorithms | Rotation | Databases, Protein | Molecular Conformation
Journal Article
Nature Nanotechnology, ISSN 1748-3387, 09/2010, Volume 5, Issue 9, pp. 671 - 675
In a physiological environment, nanoparticles selectively absorb proteins to form 'nanoparticle-protein coronas', a process governed by molecular interactions... 
Small Molecule Libraries - chemistry | Adsorption | Models, Chemical | Nanotubes, Carbon - chemistry | Nanostructures - chemistry | Proteins - chemistry | Hormones - chemistry | Steroids - chemistry | Index Medicus
Journal Article
Nature, ISSN 0028-0836, 03/2017, Volume 543, Issue 7647, pp. 637 - 646
Molecular recognition, binding and catalysis are often mediated by non-covalent interactions involving aromatic functional groups. Although the relative... 
Enzymes - chemistry | Catalysis - drug effects | Small Molecule Libraries - chemistry | Small Molecule Libraries - pharmacology | Enzymes - chemical synthesis | Cations - chemistry | Models, Chemical | Drug Design | Anions - chemistry | Enzymes - metabolism
Journal Article