Drug repositioning applies established drugs to new disease indications with increasing success. A pre-requisite for drug repurposing is drug promiscuity (polypharmacology) - a drug's ability to bind to several targets. There is a long standing debate on the reasons for drug promiscuity. Based on large compound screens, hydrophobicity and molecular weight have been suggested as key reasons. How...

A precise representation of the spatial distribution of hydrophobicity, hydrophilicity and charges on the molecular surface of proteins is critical for the understanding of the interaction with small molecules and larger systems. The representation of hydrophobicity is rarely done at atom-level, as this property is generally assigned to residues. A new methodology for the derivation of atomic h...

Numerous sex-related morphological adaptations are connected to reproductive behavior in animals. For example, females of some insect species can submerge during oviposition, which may lead to sex-related adaptations in the hydrophobicity (water-repellency) due to specialization of certain morphological structures. On the other hand, ageing can cause changes in hydrophobicity of the surface, be...

Hydrophobic interactions drive many important biomolecular self-assembly phenomena. However, characterizing hydrophobicity at the nanoscale has remained a challenge due to its nontrivial dependence on the chemistry and topography of biomolecular surfaces. Here we use molecular simulations coupled with enhanced sampling methods to systematically displace water molecules from the hydration shells...

The influence of solute hydrophobicity and charge on partitioning and diffusion in physically crosslinked networks of a genetically engineered SELP polymer was investigated. A series of fluorescent dyes were used to assess the impact of solute charge and hydrophobicity on release behavior. The mechanism of solute release from the SELP hydrogel appeared to vary as a function of dye hydrophobicit...

Lipid modifications provide efficient targeting of oligonucleotides to live cell membranes in a range of applications. Targeting efficiency is a function of the rate of lipid DNA insertion into the cell surface and its persistence over time. Here we show that increasing lipid hydrophobicity increases membrane persistence, but decreases the rate of membrane insertion due to the formation of nonp...

Computational methods to predict proteinprotein interactions are becoming increasingly important. This is due to the fact that most of the interactions data have been identified by highthroughput technologies like the yeast two-hybrid system which are known to yield many false positives. In this paper we investigate the use of two protein sequence features, namely, domain structure and hydropho...

the first zagreb index $m_1$ of a graph $g$ is equal to the sum of squaresof degrees of the vertices of $g$. goubko proved that for trees with $n_1$pendent vertices, $m_1 geq 9,n_1-16$. we show how this result can beextended to hold for any connected graph with cyclomatic number $gamma geq 0$.in addition, graphs with $n$ vertices, $n_1$ pendent vertices, cyclomaticnumber $gamma$, and minimal $m...