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

“…Ertl’s algorithm is an approach to extract functional groups in arbitrary organic molecules that does not depend on predefined libraries of functional groups. …”

Comparison of scores obtained by our interpenetration and scoring algorithm (ISA) and ROSETTA for a subset of structures. by 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>]).…”

Known compounds and new lessons: structural and electronic basis of flavonoid-based bioactivities by 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. …”

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

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

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

“…Multiple SVM models were trained and evaluated, including configurations with linear and RBF (Radial Basis Function) kernels. </p><p dir="ltr">Additionally, an exhaustive hyperparameter search was performed using GridSearchCV to optimize the C, gamma, and kernel parameters (testing 'linear,' 'rbf,' 'poly,' and 'sigmoid'), aiming to find the highest-performing configuration. …”

Landscape17 by 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.…”

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

“…Device settings that will produce lights to selectively stimulate the photoreceptor(s) of interest can be found using a variety of analytic and algorithmic approaches. Here we present <em>PySilSub</em>, a novel Python package for silent substitution featuring object-oriented support for individual colorimetric observer models, multi-primary stimulation devices, and solving silent substitution problems with linear algebra and constrained numerical optimisation. …”

SParse EXact (SPEX) LU and Cholesky Factorization Library by Erick Moreno-Centeno (19460626)

“…., in computing radial basis functions for scattered data interpolation), and engineering (e.g., in studies of anharmonic oscillations in semiconductors). …”

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

“…Agisoft LLC. https://www.agisoft.com/pdf/metashape_python_api_2_0_4.pdf.</p><p dir="ltr">Vicente Vasquez. (2023). …”