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BBA - Biomembranes, ISSN 0005-2736, 10/2016, Volume 1858, Issue 10, pp. 2539 - 2548
Free energy simulations are a powerful tool for evaluating the interactions of molecular solutes with lipid bilayers as mimetics of cellular membranes.... 
Potential of mean force | Review | Simulation | Hidden barrier | Free energy | Orthogonal barrier | MEAN FORCE | BIOCHEMISTRY & MOLECULAR BIOLOGY | DRUG-LIKE COMPOUNDS | HYDROGEN-SULFIDE | WATER TRANSPORT | FREE ENERGETICS | DYNAMICS SIMULATIONS | BIOPHYSICS | RED-CELL MEMBRANE | COMPUTER-SIMULATIONS | ORTHOGONAL SPACE | PHOSPHOLIPID-BILAYERS
Journal Article
ACS Chemical Biology, ISSN 1554-8929, 03/2011, Volume 6, Issue 3, pp. 208 - 217
Traditionally a pursuit of large pharmaceutical companies, high-throughput screening assays are becoming increasingly common within academic government... 
SMALL MOLECULES | HIGH-THROUGHPUT | FALSE POSITIVES | NATURAL-PRODUCTS | CHEMICAL DATABASES | BIOCHEMISTRY & MOLECULAR BIOLOGY | DRUG DISCOVERY | COMBINATORIAL LIBRARIES | High-throughput screening | CELL-CYCLE KINASES | Frequent hitter | Substructure filter | Drug-like molecule | MEDICINAL CHEMISTRY | INTESTINAL-ABSORPTION | Molecular diversity | Molecular similarity | Drug Evaluation, Preclinical - methods | Pharmaceutical Preparations - analysis | Small Molecule Libraries | High-Throughput Screening Assays - methods | Molecular Diversity: A measure of how well a subset of molecules represents a larger set of molecules. A more diverse subset will tend to have a lower molecular similarity between molecules | Substructure Filter: A computational filter used to remove molecules containing molecular substructures that are considered to give rise to non-specific binding or deleterious pharmacodynamic properties | Frequent Hitter: A molecule or molecular substructure that hits numerous screening assays on different drug targets with a mode of action that is assumed to be non-specific | Molecular Similarity: A measure of the relatedness of two molecules. This would ideally quantify the similarity in biological effect but in practice tends to quantify the similarity in structure | High-throughput Screening: A screening process that utilises robotics and rapid data processing to perform millions of assays in a short space of time | Drug-like Molecule: A molecule with molecular properties that overlap with the majority of existing drugs
Journal Article
Drug Discovery Today, ISSN 1359-6446, 2010, Volume 15, Issue 11, pp. 451 - 460
Journal Article
Tetrahedron Letters, ISSN 0040-4039, 12/2012, Volume 53, Issue 50, pp. 6761 - 6764
A new class of ‘drug like’ 1,4-disubstituted-1,2,3-triazoles is synthesized using one-pot reaction of sodium azide, α-bromo ketones, and alkynes in... 
1,4-Disubstituted-1,2,3-triazoles | Drug like | Click chemistry | One-pot reaction | ETHERS | CHEMISTRY, ORGANIC | INHIBITORS | DISCOVERY | Antifungal agents
Journal Article
European Journal of Medicinal Chemistry, ISSN 0223-5234, 03/2014, Volume 74, pp. 199 - 215
Journal Article