<i>De Novo</i> Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization by Alberga Domenico (9356272)

“…In the present study, we conceived a novel pair-based multiobjective approach implemented in an adapted SMILES generative algorithm based on recurrent neural networks for the automated <i>de novo</i> design of new molecules whose overall features are optimized by finding the best trade-offs among relevant physicochemical properties (MW, logP, HBA, HBD) and additional similarity-based constraints biasing specific biological targets. …”

Train test validation libraries. by Muhammad Usman Tariq (11022141)

Subjects:

SHAP bar plot. by Meng Cao (105914)

Subjects:

Sample screening flowchart. by Meng Cao (105914)

Subjects:

Descriptive statistics for variables. by Meng Cao (105914)

Subjects:

SHAP summary plot. by Meng Cao (105914)

Subjects:

ROC curves for the test set of four models. by Meng Cao (105914)

Subjects:

Display of the web prediction interface. by Meng Cao (105914)

Subjects:

Schematic diagram of the Dropout optimization. by Peng Yang (296696)

Dropout optimization model framework structure diagram. by Peng Yang (296696)

Reproducing kernel-based semiparametric functional smoothed score estimation with binary responses by Meichen Liu (8168148)

Flat optimization method. by Nisha Ann Viswan (20371285)

Process of multi angle facial feature point detection algorithm (The character in the Figure is the first author, with her own consent). by Shuangyan Li (502833)

Hierarchical Optimization on large models. by Nisha Ann Viswan (20371285)

SpeCollate: Deep Similarity Network for proteomics. by Muhammad Usman Tariq (11022141)

Subjects:

Facial recognition flowchart in FaceNet network. by Yan Liu (25061)

Calibration curves for the test set of four models. by Meng Cao (105914)

Subjects:

Performance metrics of the models on the training and test set. by Meng Cao (105914)

Subjects:

<i>hi</i>PRS algorithm process flow. by Michela C. Massi (14599915)

Closed search (±5ppm) comparison against Crux and MSFragger using real-world data from PRIDE repository PXD000612 (top), PXD009861 (middle), and PXD001468 (bottom). by Muhammad Usman Tariq (11022141)

Subjects: