viii
Contents
8 Molecular Dynamics Simulations of Lipid Bilayers
with Incorporated Peptides ..................................................................... 241
Milan Melicherčík, Tibor Hianik and Ján Urban
9 Polyphenol Glycosides as Potential Remedies in Kidney
Stones Therapy. Experimental Research Supported
by Computational Studies ....................................................................... 271
D. Toczek, E. Klepacz, S. Roszak and R. Gancarz
10 Quantum-Chemical Investigation of Epoxidic Compounds
Transformation. Application for In Vitro and In Vivo
Processes Modeling .................................................................................. 295
Sergiy Okovytyy
11 Computational Toxicology in Drug Discovery: Opportunities
and Limitations......................................................................................... 325
Alexey Zakharov and Alexey Lagunin
12 Consensus Drug Design Using It Microcosm ........................................ 369
Pavel M. Vassiliev, Alexander A. Spasov, Vadim A. Kosolapov,
Aida F. Kucheryavenko, Nataliya A. Gurova and Vera A. Anisimova
13 Continuous Molecular Fields Approach Applied
to Structure-Activity Modeling ............................................................... 433
Igor I. Baskin and Nelly I. Zhokhova
14 Quantitative Structure-Property Relationship Analysis of Drugs’
Pharmacokinetics Within the Framework of Biopharmaceutics
Classification System Using Simplex Representation of Molecular
Structure ................................................................................................... 461
N. Ya. Golovenko, I. Yu. Borisyuk, М. А. Kulinskiy, P. G. Polishchuk,
E. N. Мuratov and V. Е. Kuz’min
15 (How to) Profit from Molecular Dynamics-based
Ensemble Docking .................................................................................... 501
Susanne von Grafenstein, Julian E. Fuchs and Klaus R. Liedl
16 Cheminformatics: At the Crossroad of Eras ......................................... 539
Denis Fourches
Index ................................................................................................................ 547
Contents
8 Molecular Dynamics Simulations of Lipid Bilayers
with Incorporated Peptides ..................................................................... 241
Milan Melicherčík, Tibor Hianik and Ján Urban
9 Polyphenol Glycosides as Potential Remedies in Kidney
Stones Therapy. Experimental Research Supported
by Computational Studies ....................................................................... 271
D. Toczek, E. Klepacz, S. Roszak and R. Gancarz
10 Quantum-Chemical Investigation of Epoxidic Compounds
Transformation. Application for In Vitro and In Vivo
Processes Modeling .................................................................................. 295
Sergiy Okovytyy
11 Computational Toxicology in Drug Discovery: Opportunities
and Limitations......................................................................................... 325
Alexey Zakharov and Alexey Lagunin
12 Consensus Drug Design Using It Microcosm ........................................ 369
Pavel M. Vassiliev, Alexander A. Spasov, Vadim A. Kosolapov,
Aida F. Kucheryavenko, Nataliya A. Gurova and Vera A. Anisimova
13 Continuous Molecular Fields Approach Applied
to Structure-Activity Modeling ............................................................... 433
Igor I. Baskin and Nelly I. Zhokhova
14 Quantitative Structure-Property Relationship Analysis of Drugs’
Pharmacokinetics Within the Framework of Biopharmaceutics
Classification System Using Simplex Representation of Molecular
Structure ................................................................................................... 461
N. Ya. Golovenko, I. Yu. Borisyuk, М. А. Kulinskiy, P. G. Polishchuk,
E. N. Мuratov and V. Е. Kuz’min
15 (How to) Profit from Molecular Dynamics-based
Ensemble Docking .................................................................................... 501
Susanne von Grafenstein, Julian E. Fuchs and Klaus R. Liedl
16 Cheminformatics: At the Crossroad of Eras ......................................... 539
Denis Fourches
Index ................................................................................................................ 547