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. …"

Synthetic network creation python script. حسب Casey Doyle (10947519)

"…The code is written in Python and uses the NetworkX package for the creation of established network structures and community detection implementation [<a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0252266#pone.0252266.ref048" target="_blank">48</a>].…"

Realistic prediction and engineering of high-Q modes to implement stable Fano resonances in acoustic devices - Data & Codes حسب Felix Kronowetter (17059481)

DataSheet_1_AirSeaFluxCode: Open-source software for calculating turbulent air-sea fluxes from meteorological parameters.pdf حسب Stavroula Biri (14571707)

"…In this paper, we present a Python 3.6 (or higher) open-source software package “AirSeaFluxCode” for the computation of the heat (latent and sensible) and momentum fluxes. …"

Data_Sheet_1_An Open-Source Tool for Anisotropic Radiation Therapy Planning in Neuro-oncology Using DW-MRI Tractography.pdf حسب Kesshi Jordan (7329089)

"…We present an open-source WMPL tool, implemented in the package Diffusion Imaging in Python (DIPY), and code to convert the resulting WMPL map to anisotropic contours for RT in a commercial treatment planning system. …"

Performance metrics for ProSmith and previously published methods for DTA prediction on the random split of the Davis dataset. حسب Alexander Kroll (9304225)

الموضوعات:

ProSmith outperforms the ESP model in the prediction of enzyme-substrate pairs especially for molecules with limited representation in the test data. حسب Alexander Kroll (9304225)

الموضوعات:

Performance metrics for all three trained gradient boosting models with different input vectors and for their combined weighted mean prediction. حسب Alexander Kroll (9304225)

الموضوعات:

The optimal ProSmith models combine predictions based on the multimodal Transformer Network with predictions based on separate numerical representations of proteins and small molec... حسب Alexander Kroll (9304225)

الموضوعات:

Performance metrics for ProSmith and previously published methods for DTA prediction for different splitting scenarios. حسب Alexander Kroll (9304225)

الموضوعات:

For accurate DTA predictions, ProSmith requires training on identical drugs but not on similar proteins. حسب Alexander Kroll (9304225)

الموضوعات:

Replacing the final prediction layer of end-to-end trained Transformer Networks with gradient boosting models improves performance. حسب Alexander Kroll (9304225)

الموضوعات:

Coefficient of determination <i>R</i>² of ProSmith for different splitting scenarios of the Davis dataset. حسب Alexander Kroll (9304225)

الموضوعات:

We divided the ESP test set into subsets according to the number of positive data points with the same small molecule in the training set. حسب Alexander Kroll (9304225)

الموضوعات:

Performance metrics for ProSmith and ESP for the prediction of enzyme-substrate pairs. حسب Alexander Kroll (9304225)

الموضوعات:

We divided the ESP test set into subsets according to the maximal sequence identity of an enzyme compared to all training enzymes. حسب Alexander Kroll (9304225)

الموضوعات:

Drug-target affinity predictions improve with increasing drug similarity score compared to the training drugs. حسب Alexander Kroll (9304225)

الموضوعات:

Performance metrics of ProSmith and previously published methods for the prediction of Michaelis constants <i>K</i>_M. حسب Alexander Kroll (9304225)

الموضوعات:

ProSmith outperforms previous models in the prediction of Michaelis constants <i>K</i>_M especially for enzymes not highly similar to proteins in the training set. حسب Alexander Kroll (9304225)

الموضوعات:

ProSmith model overview. حسب Alexander Kroll (9304225)

الموضوعات: