全部 |
  • 全部
  • 题名
  • 作者
  • 机构
  • 关键词
  • NSTL主题词
  • 摘要
检索 二次检索 AI检索
外文文献 中文文献
筛选条件:

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
关键词: graph contrastive learning |  graph neural network |  molecular graph learning |  topological graph neural network
检索条件出处:Molecular informatics.
  • 检索词扩展

NSTL主题词

  • NSTL学科导航