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Journal of Chemical Information and Modeling, ISSN 1549-9596, 10/2013, Volume 53, Issue 10, p. 2626
  Filamins (FLN) are large dimeric proteins that cross-link actin and work as important scaffolds in human cells. FLNs consist of an N-terminal actin-binding... 
Immunoglobulins | Simulation | Peptides | Correlation analysis | Amino acids | Glycoproteins | Binding sites
Journal Article
Chemical biology & drug design, ISSN 1747-0277, 07/2019
A novel virtual screening methodology called fragment- and negative image-based (F-NiB) screening is introduced and tested experimentally using... 
Journal Article
SCIENTIFIC REPORTS, ISSN 2045-2322, 05/2018, Volume 8, Issue 1, pp. 7577 - 11
Alternative splicing, in which one gene produce multiple transcripts, may influence how adaptive genes respond to specific environments. A newly produced... 
ACTIVATION | MESSENGER-RNA | TRANSCRIPTOME | TEMPERATURE | TOLERANCE | MULTIDISCIPLINARY SCIENCES | ADAPTATION | REPRODUCTIVE DIAPAUSE | STRESS | EXPRESSION | VIRILIS GROUP | Adaptations | Proteins | Alternative splicing | Insects | Cold | Cold tolerance | Double-stranded RNA | Homology | Gene expression | Ribonucleic acid--RNA | Cold acclimation | Acclimation
Journal Article
Journal of chemical information and modeling, ISSN 1549-9596, 07/2019, Volume 59, Issue 8, pp. 3584 - 3599
The failure of default scoring functions to ensure virtual screening enrichment is a persistent problem for the molecular docking algorithms used in the... 
Binding | Gold | Screening | Algorithms | Target recognition | Molecular structure | Images | Scoring | Electrostatics | Molecular docking
Journal Article
Journal of Cheminformatics, ISSN 1758-2946, 09/2016, Volume 8, Issue 1, pp. 45 - 5
Receiver operating characteristics (ROC) curve with the calculation of area under curve (AUC) is a useful tool to evaluate the performance of biomedical and... 
COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | AREA | BENCHMARKING | PROGRAMS | DOCKING | SETS | COMPUTER SCIENCE, INFORMATION SYSTEMS | CURVES | CHEMISTRY, MULTIDISCIPLINARY | Usage | Cheminformatics | Databases | Methods | Innovations | Computational biology
Journal Article
Journal of Molecular Graphics and Modelling, ISSN 1093-3263, 11/2015, Volume 62, pp. 303 - 318
In drug discovery the reliable prediction of binding free energies is of crucial importance. Methods that combine molecular mechanics force fields with... 
Ampc beta-lactamase | Virtual screening | Docking | Shape comparison | Molecular mechanics Poisson–Boltzmann surface area (MM-PBSA) | Solvated interaction energy (SIE) | Molecular dynamics simulation | Progesterone receptor | Molecular mechanics generalized Born surface area (MM-GBSA) | Aldose reductase 2 | Heat shock protein 90 | Phosphodiesterase | Molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) | PARTICLE MESH EWALD | CRYSTALLOGRAPHY | BINDING FREE-ENERGIES | MOLECULAR-MECHANICS | FREE-ENERGY CALCULATIONS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | BIOLOGICAL EVALUATION | LIGAND-BINDING | BIOCHEMISTRY & MOLECULAR BIOLOGY | BIOCHEMICAL RESEARCH METHODS | EFFICIENT GENERATION | CRYSTAL-STRUCTURES | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | FORCE-FIELD | ALDOSE REDUCTASE | Models, Chemical | Area Under Curve | Humans | Bacterial Proteins - chemistry | Drug Discovery - methods | Molecular Dynamics Simulation | Phosphoric Diester Hydrolases - chemistry | beta-Lactamases - chemistry | Aldehyde Reductase - chemistry | Hydrogen Bonding | HSP90 Heat-Shock Proteins - chemistry | Hydrophobic and Hydrophilic Interactions | Protein Binding | ROC Curve | Molecular Docking Simulation | Phosphodiesterase Inhibitors - chemistry | Binding Sites | beta-Lactamase Inhibitors - chemistry | Receptors, Progesterone - chemistry | Aldose reductase | Analysis | Force and energy | Molecular dynamics | Heat shock proteins | Beta lactamases | Drug discovery | Progesterone | Medical screening | Sugars | Protein binding | Monosaccharides | Screening | Accuracy | Search methods | Binding energy | Mathematical models | Computational efficiency | Surface area
Journal Article
Chemical Biology & Drug Design, ISSN 1747-0277, 04/2019, Volume 93, Issue 4, pp. 522 - 538
Journal Article
Biophysical Journal, ISSN 0006-3495, 01/2016, Volume 110, Issue 2, p. 431
  The phospholipid acyl chain composition and order, the hydrogen bonding, and properties of the phospholipid headgroup all influence cholesterol/phospholipid... 
Hydrogen bonds | Lipids | Comparative analysis | Cholesterol
Journal Article
Xenobiotica, ISSN 0049-8254, 09/2019, Volume 49, Issue 9, pp. 1015 - 1024
Cytochrome P450 (CYP) enzymes constitute an essential xenobiotic metabolizing system that regulates the elimination of lipophilic compounds from the body.... 
fluorescence | coumarin | Drug metabolism | oxidation | derivative | CYP | enzyme kinetics | DESIGN | INHIBITORY-ACTIVITY | CYP2A6 | ASSAYS | PHARMACOLOGY & PHARMACY | P450 | TOXICOLOGY | PROBE | DRUG-METABOLISM
Journal Article