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1. Extended Activity Cliffs‐Driven Approaches on Data Splitting for the Study of Bioactivity Machine Learning Predictions NSTL国家科技图书文献中心

Kenneth López‐Pérez |  Ramón Alain Miranda‐... -  《Molecular informatics.》 - 2025,44(1) - e202400054～e202400054 - 共10页

摘要：Abstract The presence of Activity Cliffs (ACs) has been known to represent a challenge for QSAR modeling. With its high data dependency, Machine Learning QSAR models will be directly influenced by the...
关键词： activity cliffs |  chemical space |  drug design |  extended similarity |  similarity |  structure activity relationships
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2. Insights into Hildebrand Solubility Parameters – Contributions from Cohesive Energies or Electrophilicity Densities?** NSTL国家科技图书文献中心

Ramón Alain Miranda‐... |  Lexin Chen... -  《Chemphyschem: A European journal of chemical physics and physical chemistry》 - 2024,25(1) - n/a～n/a - 共11页 - 被引量：3

摘要：Abstract We introduce certain concepts and expressions from conceptual density functional theory (DFT) to study the properties of the Hildebrand solubility parameter. The original form of the Hildebra...
关键词： Conceptual DFT |  Electrophilicity |  Hildebrand Solubility Parameters |  Mixing Enthalpy |  Solvent Mixing
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3. Exploring activity landscapes with extended similarity: is Tanimoto enough? NSTL国家科技图书文献中心

Timothy B. Dunn |  Edgar López‐López... -  《Molecular informatics.》 - 2023,42(7) - 2300056～2300056 - 共12页 - 被引量：6

摘要：Abstract Understanding structure‐activity landscapes is essential in drug discovery. Similarly, it has been shown that the presence of activity cliffs in compound data sets can have a substantial impa...
关键词： chemical space |  eSALI |  similarity |  extended similarity |  molecular fingerprints |  structure-activity relationships
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4. Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry EI 工程索引 NSTL国家科技图书文献中心

Taewon D. Kim |  M. Richer... -  《Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological》 - 2023,44(5) - 697～709 - 共13页 - 被引量：9

摘要：Abstract Fanpy is a free and open‐source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory. The main use of Fanpy is...
关键词： ab initio |  electronic structure |  FANCI |  method development |  Python
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5. Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets NSTL国家科技图书文献中心

E. Alexis Flores‐Pad... |  K. Eurídice Juárez‐M...... -  《Molecular informatics.》 - 2022,41(6) - 2100285～2100285 - 共14页 - 被引量：9

摘要：Abstract The importance of epigenetic drug and probe discovery is on the rise. This is not only paramount to identify and develop therapeutic treatments associated with epigenetic processes but also t...
关键词： analog series |  cheminformatics |  Constellation Plots |  drug discovery |  Chemical Library Networks
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