RosettaAMRLD: A Reaction-Driven Approach for Structure-Based Drug Design from Combinatorial Libraries with Monte Carlo Metropolis Algorithms by Yidan Tang (6623693)

“…By leveraging combinatorial ultralarge libraries, RosettaAMRLD ensures synthetic accessibility, optimizing protein–ligand interactions while efficiently sampling accessible chemical space. …”

Image 1_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.tif by Xuehui Fan (10762662)

Data Sheet 7_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 2_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 9_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.xlsx by Xuehui Fan (10762662)

Data Sheet 5_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 8_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 6_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 1_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 3_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Data Sheet 4_Prediction of outpatient rehabilitation patient preferences and optimization of graded diagnosis and treatment based on XGBoost machine learning algorithm.docx by Xuehui Fan (10762662)

Summary of datasets used. by Stephen R. Piccolo (8367780)

Sample screening flowchart. by Meng Cao (105914)

Addressing Imbalanced Classification Problems in Drug Discovery and Development Using Random Forest, Support Vector Machine, AutoGluon-Tabular, and H2O AutoML by Ayush Garg (21090944)

“…To carry out our study, we have selected four such techniques(a) threshold optimization using (i) GHOST and (ii) the area under the precision–recall curve (AUPR) curve, (b) internal balancing method of AutoML and class-weight of machine learning methods, and (c) data balancing using SMOTETomekand generated 27 data sets considering nine different class ratios (i.e., the ratio of the positive class and total samples) from three data sets that belong to the drug discovery and development field. …”

iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules by Denis N. Prada Gori (5798651)

“…Here, two open-source in-house methodologies for clustering of small molecules are presented: iterative Random subspace Principal Component Analysis clustering (iRaPCA), an iterative approach based on feature bagging, dimensionality reduction, and K-means optimization; and Silhouette Optimized Molecular Clustering (SOMoC), which combines molecular fingerprints with the Uniform Manifold Approximation and Projection (UMAP) and Gaussian Mixture Model algorithm (GMM). …”

iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules by Denis N. Prada Gori (5798651)

“…Here, two open-source in-house methodologies for clustering of small molecules are presented: iterative Random subspace Principal Component Analysis clustering (iRaPCA), an iterative approach based on feature bagging, dimensionality reduction, and K-means optimization; and Silhouette Optimized Molecular Clustering (SOMoC), which combines molecular fingerprints with the Uniform Manifold Approximation and Projection (UMAP) and Gaussian Mixture Model algorithm (GMM). …”

iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules by Denis N. Prada Gori (5798651)

“…Here, two open-source in-house methodologies for clustering of small molecules are presented: iterative Random subspace Principal Component Analysis clustering (iRaPCA), an iterative approach based on feature bagging, dimensionality reduction, and K-means optimization; and Silhouette Optimized Molecular Clustering (SOMoC), which combines molecular fingerprints with the Uniform Manifold Approximation and Projection (UMAP) and Gaussian Mixture Model algorithm (GMM). …”

Performance of the SPP. by Virgile Andreani (17087764)

Assessing binding site representation across dense arrays. by Virgile Andreani (17087764)

Data_Sheet_1_A real-time driver fatigue identification method based on GA-GRNN.ZIP by Xiaoyuan Wang (492534)

“…In this paper, a non-invasive and low-cost method of fatigue driving state identification based on genetic algorithm optimization of generalized regression neural network model is proposed. …”