EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit حسب Gonzalo Colmenarejo (650249)

"…In this paper, a new RDKit/Python implementation of the algorithm is described, that is both accurate and complete. …"

Comparison of scores obtained by our interpenetration and scoring algorithm (ISA) and ROSETTA for a subset of structures. حسب Kevin Sawade (16726527)

"…However, our algorithm was 1000 times faster than pyROSETTA (both algorithms have been parallelized on a per-structure basis using the Python package joblib [<a href="http://www.ploscompbiol.org/article/info:doi/10.1371/journal.pcbi.1010531#pcbi.1010531.ref069" target="_blank">69</a>]).…"

Principal component analysis (PCA) of sub-layer mean intensities. حسب Maëlle Vilbert (17101954)

Known compounds and new lessons: structural and electronic basis of flavonoid-based bioactivities حسب Rohan J. Meshram (6563189)

"…Abbreviations2′HFN-2′</p><p>hydroxy flavonone</p>2D<p>2 dimension</p>3D<p>3 dimension</p>3H7MF<p>3-hydroxy-7-methoxy flavone</p>4′HFN-4′<p>hydroxy flavonone</p>4′MF- 4′<p>methoxy flavone</p>7HFN<p>7-hydroxy flavonone</p>CHARMM<p>Chemistry at Harvard Macromolecular Mechanics</p>COX<p>cyclooxygenase</p>COX-1<p>cyclooxygenase-1</p>COX-2<p>cyclooxygenase-2</p>DM<p>dipole moment</p>DPPH- 2, 2<p>diphenyl-1-picryl hydrazine</p>EA<p>electron affinities</p>EGFR<p>epidermal growth factor receptor</p>E-HOMO<p>Highest occupied molecular orbital energy</p>E-LUMO<p>Lowest unoccupied molecular orbital energy</p>EPA<p>eicosapentaenoic acid</p>FROG2<p>FRee Online druG conformation generation</p>GA<p>Genetic Algorithm</p>GROMACS<p>GROningen MAchine for Chemical Simulations</p>HOMO<p>Highest occupied molecular orbital</p>IP<p>Ionization potential</p>LOMO<p>Lowest unoccupied molecular orbital</p>MD<p>Molecular dynamics</p>MO<p>Molecular orbital</p>NAMD<p>Nanoscale Molecular Dynamics</p>NSAIDs<p>Non-Steroidal Anti Inflammatory Drugs</p>Ns<p>nanoseconds</p>NVE<p>Ensemble-constant-energy, constant-volume, Constant particle ensemble</p>PDB-ID<p>Protein Data Bank Identifier</p>PME<p>Particle Mesh Ewald</p>PyRX<p>Python Prescription</p>RMSD<p>Root-Mean-Square Deviation</p>RMSF<p>Root-Mean-Square Fluctuation</p>RLS<p>reactive lipid species</p>ROS<p>Reactive Oxygen Species</p>SASA<p>solvent accessible surface area</p>SMILES<p>simplified molecular-input line-entry system</p>SOR<p>superoxide anion radical</p>UFF<p>Universal force field</p>VEGF<p>vascular endothelial growth factor</p>VEGFR<p>vascular endothelial growth factor receptor</p>VMD<p>Visual molecular dynamics</p><p></p> <p>hydroxy flavonone</p> <p>2 dimension</p> <p>3 dimension</p> <p>3-hydroxy-7-methoxy flavone</p> <p>hydroxy flavonone</p> <p>methoxy flavone</p> <p>7-hydroxy flavonone</p> <p>Chemistry at Harvard Macromolecular Mechanics</p> <p>cyclooxygenase</p> <p>cyclooxygenase-1</p> <p>cyclooxygenase-2</p> <p>dipole moment</p> <p>diphenyl-1-picryl hydrazine</p> <p>electron affinities</p> <p>epidermal growth factor receptor</p> <p>Highest occupied molecular orbital energy</p> <p>Lowest unoccupied molecular orbital energy</p> <p>eicosapentaenoic acid</p> <p>FRee Online druG conformation generation</p> <p>Genetic Algorithm</p> <p>GROningen MAchine for Chemical Simulations</p> <p>Highest occupied molecular orbital</p> <p>Ionization potential</p> <p>Lowest unoccupied molecular orbital</p> <p>Molecular dynamics</p> <p>Molecular orbital</p> <p>Nanoscale Molecular Dynamics</p> <p>Non-Steroidal Anti Inflammatory Drugs</p> <p>nanoseconds</p> <p>Ensemble-constant-energy, constant-volume, Constant particle ensemble</p> <p>Protein Data Bank Identifier</p> <p>Particle Mesh Ewald</p> <p>Python Prescription</p> <p>Root-Mean-Square Deviation</p> <p>Root-Mean-Square Fluctuation</p> <p>reactive lipid species</p> <p>Reactive Oxygen Species</p> <p>solvent accessible surface area</p> <p>simplified molecular-input line-entry system</p> <p>superoxide anion radical</p> <p>Universal force field</p> <p>vascular endothelial growth factor</p> <p>vascular endothelial growth factor receptor</p> <p>Visual molecular dynamics</p> <p>Communicated by Ramaswamy H. …"

Global Aridity Index and Potential Evapotranspiration (ET0) Database: Version 3.1 حسب Robert Zomer (12796235)

PySilsub—a toolbox for silent substitution حسب Joel Martin (11864048)

"…<p>A normal human retina contains several classes of photosensitive cell—rods for low-light vision, three types of cones for daylight vision, and the intrinsically photosensitive retinal ganglion cells (ipRGCs) expressing melanopsin for controlling non-image-forming functions (e.g., pupil size, circadian rhythms). …"

Predictive Analysis of Mushroom Toxicity Based Exclusively on Their Natural Habitat. حسب Enrico Bertozzi (22461709)

"…The analysis was conducted in a Jupyter Notebook environment, using Python and libraries such as Scikit-learn and Pandas. …"

Landscape17 حسب Vlad Carare (22092515)

"…We validated the convergence, grid, and spin settings against published data from rMD17, using the appropriate functional and basis set: PBE/def2-SVP. We achieved energies and forces within 0.1 meV/atom and 5 meV/Å respectively, well within the standard acceptable resolution of 1 meV/atom and 10 meV/Å.…"

Barro Colorado Island 50-ha plot aerial photogrammetry orthomosaics and digital surface models for 2018-2023: Globally and locally aligned time series. حسب Vicente Vasquez (13550731)

"…We first computed a grid of co-registration point using arosics.COREG_LOCAL function and used the highest reliability point position to globally align to the closest date orthomosaics. …"