Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Ekaterina L. Ratkova"'
Autor:
Jonathan G. M. Conn, James W. Carter, Justin J. A. Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinas, Ekaterina L. Ratkova, Stephen D. Pickett, James L. McDonagh, David S. Palmer
Publikováno v:
Journal of Chemical Information and Modeling. 63:1099-1113
Autor:
Giulia Caron, Jan Kihlberg, Giuseppe Ermondi, Vasanthanathan Poongavanam, Gilles H. Goetz, Ekaterina L. Ratkova
Publikováno v:
ACS Med Chem Lett
[Image: see text] An increasing number of drug discovery programs concern compounds in the beyond rule of 5 (bRo5) chemical space, such as cyclic peptides, macrocycles, and degraders. Recent results show that common paradigms of property-based drug d
Autor:
Leonardo De Maria, Ekaterina L. Ratkova, Flaviu Cipcigan, Paul Smith, Jason Crain, Anders Hogner, Antonio Llinas
Publikováno v:
Journal of Chemical Information and Modeling. 61:263-269
Cyclic peptides have the potential to bind to challenging targets, which are undruggable with small molecules, but their application is limited by low membrane permeability. Here, using a series of cyclic pentapeptides, we showed that established phy
Autor:
Ekaterina L. Ratkova, Igor V. Tetko, Michael Sattler, Grzegorz Dubin, Valeria Napolitano, Roberto Fino, Maciej Dawidowski, Grzegorz M. Popowicz, Michael Sebastian Ostertag
Publikováno v:
Chem. Commun. 56, 4360-4363 (2020)
Chemical Communications
Chemical Communications
We show that a water envelope network plays a critical role in protein-protein interactions (PPI). The potency of a PPI inhibitor is modulated by orders of magnitude on manipulation of the solvent envelope alone. The structure-activity relationship o
Autor:
Antonio Llinas, Vigneshwari Subramanian, Maxim V. Fedorov, Ekaterina L. Ratkova, David S. Palmer, Ola Engkvist
The potential to predict Solvation Free Energies (SFEs) in any solvent using a machine learning (ML) model based on thermodynamic output, extracted from 3D-RISM simulations in water is investigated. The models on multiple solvents take into account b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::04d9cc774cea2435507c2a53737b9e49
https://doi.org/10.26434/chemrxiv.11791245
https://doi.org/10.26434/chemrxiv.11791245
Publikováno v:
Chemical Reviews. 115:6312-6356
The integral equation theory (IET) of molecular liquids has been an active area of academic research in theoretical and computational physical chemistry for over 40 years because it provides a consistent theoretical framework to describe the structur
Publikováno v:
Current Pharmaceutical Design. 17:1695-1708
The Integral Equation Theory (IET) of Molecular Liquids is a theoretical framework for modelling solution phase behaviour that has recently found new applications in computational drug design. IET allows calculation of solvation thermodynamic paramet
Autor:
Ekaterina L. Ratkova, Maxim V. Fedorov
Publikováno v:
Journal of Chemical Theory and Computation. 7:1450-1457
Here, we discuss a new method for predicting the hydration free energy (HFE) of organic pollutants and illustrate the efficiency of the method on a set of 220 chlorinated aromatic hydrocarbons. The new model is computationally inexpensive, with one H
Publikováno v:
The Journal of Physical Chemistry B. 115:6011-6022
We report a method to dramatically improve the accuracy of hydration free energies (HFE) calculated by the 1D and 3D reference interaction site models (RISM) of molecular integral equation theory. It is shown that the errors in HFEs calculated by RIS
Publikováno v:
The Journal of Physical Chemistry B. 114:12068-12079
In this work, we report a novel method for the estimation of the hydration free energy of organic molecules, the structural descriptors correction (SDC) model. The method is based on a combination of the reference interaction site model (RISM) with s