Dmitry A. Shulga

Часть публикаций из профиля, по году от новых к старым. Это не полный список последних работ автора; работы без года — в конце.

• Towards selecting the virtual series of molecules using the central fragment via R-FBDD at the early stages of drug discovery2026
• On the importance of explicit description of inductive effect among the other effects in drug-like molecules2026
• Empirical charge model taking into account the inductive effect to describe electrostatic interactions in compounds relevant to medicinal chemistry: assessment of applicability2025
• Ensemble Docking as a Tool for the Rational Design of Peptidomimetic Staphylococcus aureus Sortase A Inhibitors2024
• In silico studies of the open form of human tissue transglutaminase2024
• In Silico Structure-Based Approach for Group Efficiency Estimation in Fragment-Based Drug Design Using Evaluation of Fragment Contributions2022
• Quadrupole Correction: From Molecular Electrostatic Potential to Free Energies of Halogen Bonding2018 · аннотациясвернуть

  Recently several molecular mechanics models of halogen bonding have been published. They describe the electrostatic potential anisotropy near the heavy halogen atom (known as a σ-hole) in different ways, ranging from an…

• Synthesis of novel bridged dinitrogen heterocycles and their evaluation as potential fragments for the design of biologically active compounds2014