Vladimir A. Palyulin

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
• Structural repair of mechanical defects in the Mycobacterium tuberculosis outer membrane. A molecular dynamics study2026
• Synthesis, biological evaluation, and in silico studies of pyridoxal–amiridine hybrids as multitargeting anti-Alzheimer's disease agents2025
• Empirical charge model taking into account the inductive effect to describe electrostatic interactions in compounds relevant to medicinal chemistry: assessment of applicability2025
• Prediction of human intestinal absorption of drug compounds2016
• Progress in visual representations of chemical space2015 · аннотациясвернуть

  INTRODUCTION: The concept of 'chemical space' reveals itself in two forms: the discrete set of all possible molecules, and multi-dimensional descriptor space encompassing all the possible molecules. Approaches based on…

• Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information2011 · аннотациясвернуть

  The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling. The platform consists of two major subsystems: the database of…