NSTL国家科技图书文献中心

1. Interpret Gaussian Process Models by Using Integrated Gradients NSTL国家科技图书文献中心

Fan Zhang | Naoaki Ono ... - 《Molecular informatics.》 - 2025,44(1) - e202400051～e202400051 - 共12页

摘要：Abstract Gaussian process regression (GPR) is | a nonparametric probabilistic model capable of | computing not only the predicted mean but also the | predicted standard deviation, which represents the | confidence level of predictions. It offers great

关键词： explainable AI | gaussian process | integrated gradients

2. Discovery of New HER2 Inhibitors via Computational Docking, Pharmacophore Modeling, and Machine Learning NSTL国家科技图书文献中心

Aseel Yasin Matrouk | Haneen Mohammad ... - 《Molecular informatics.》 - 2025,44(2) - e202400336～e202400336 - 共18页

摘要：The human epidermal growth factor receptor 2 | (HER2) is a critical oncogene implicated in the | development of various aggressive cancers, particularly | breast cancer. Discovering novel HER2 inhibitors is | crucial for expanding therapeutic options for HER2

关键词： Bagging; HER2; J48Graft; ML-QSAR; flexible docking.

3. Modeling Carbon Basicity NSTL国家科技图书文献中心

Fraczkiewicz, Robert | Waldman, Marvin - 《Molecular informatics.》 - 2025,44(3) - e202400296～e202400296 - 共10页

摘要：This work presents a predictive model of | aqueous ionization constants (pKa) of protonatable | carbons in certain aromatic rings. The phenomenon of | carbon atoms sometimes acting as a stable and | reversible base accepting a proton in water solution is

关键词： carbon basicity | ionization constant | machine learning | pKa | prediction | pK(a)

4. Structural and Dynamic Assessment of Disease‐Causing Mutations for the Carnitine Transporter OCTN2 NSTL国家科技图书文献中心

Johannes Jokiel | Marcel Bermudez - 《Molecular informatics.》 - 2025,44(1) - e202400002～e202400002 - 共7页

摘要：Abstract Primary carnitine deficiency (PCD) is | a rare autosomal recessive genetic disorder caused | by missense mutations in the SLC22A5 gene encoding | the organic carnitine transporter novel type 2 | (OCTN2). This study investigates the structural

关键词： carnitine | genetic variant | molecular dynamics | molecular modeling | solute carrier protein | transporter

5. Active learning approaches in molecule pKi prediction NSTL国家科技图书文献中心

Kashafutdinova, I. M... | Poyezzhayeva, A.... - 《Molecular informatics.》 - 2025,44(1) - e202400154～e202400154 - 共14页

摘要：During the early stages of drug design | , identifying compounds with suitable bioactivities is crucial | . Given the vast array of potential drug databases, it | ' s feasible to assay only a limited subset of | candidates. The optimal method for selecting the candidates

关键词： active learning | bioactivity | ChEMBL datasets

6. MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure-Multiple Activity Relationships in the Chemical Universe NSTL国家科技图书文献中心

J. Israel Espinoza-C... | José L. Medina-Franc... - 《Molecular informatics.》 - 2025,44(2) - e202400306～e202400306 - 共7页

摘要：Herein, we introduce MAYA (Multiple Activity | Analyzer), a tool designed to automatically construct a | chemical multiverse, generating multiple visualizations | of chemical spaces of a compound data set described | by structural descriptors of different nature such

关键词： automatic data visualization; chemical multiverse; chemical space; chemoinformatics; open

7. Deep Modeling of Gain-of-Function Mutations on Androgen Receptor NSTL国家科技图书文献中心

You, Jiaying | Foo, Jane ... - 《Molecular informatics.》 - 2025,44(4) - e202500018～e202500018 - 共10页

摘要：The efficiency of Androgen Receptor (AR | ) pathway inhibitors for prostate cancer (PCa) is on | decline due to resistance mechanisms including the | occurrence of gain-of-function mutations on human androgen | receptor (AR). Hence, understanding and predicting such

关键词： Machine learning | AR | Prostate Cancer

8. CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration NSTL国家科技图书文献中心

Pikalyova, Regina | Akhmetshin, Tagir ... - 《Molecular informatics.》 - 2025,44(3) - e202400263～e202400263 - 共13页

摘要：Visualization of the combinatorial library | chemical space provides a comprehensive overview of | available compound classes, their diversity, and | physicochemical property distribution - key factors in drug | discovery. Typically, this visualization requires time

关键词： chemical space | combinatorial library | compound enumeration | DNA-encoded libraries (DELs) | GTM

9. Improving Molecular Design with Direct Inverse Analysis of QSAR/QSPR Model NSTL国家科技图书文献中心

Shino, Yuto | Kaneko, Hiromasa - 《Molecular informatics.》 - 2025,44(1) - e202400227～e202400227 - 共9页

摘要：Recent advances in machine learning have | significantly impacted molecular design, notably the molecular | generation method combining the chemical variational | autoencoder (VAE) with Gaussian mixture regression (GMR). In | this method, a mathematical model is constructed with

关键词： autoencoder | cheminformatics | drug design | machine learning | virtual screening

10. A Topology-Enhanced Multi-Viewed Contrastive Approach for Molecular Graph Representation Learning and Classification NSTL国家科技图书文献中心

Pham, Phu - 《Molecular informatics.》 - 2025,44(1) - e202400252～e202400252 - 共15页 - 被引量：1

摘要：In recent times, graph representation learning | has been becoming a hot research topic which has | attracted a lot of attention from researchers. Graph | embeddings have diverse applications across fields such as | information and social network analysis, bioinformatics and