3rd Kazan Summer School on Chemoinformatics Abstracts

May 12, 2017

LD50 prediction of condensed azole derivatives using Microcosm ADMET

Anastasiya Murugova

Condensed azole derivatives, benzimidazoles and imidazopyrimidines, are the privileged structures and have a wide range of different types of pharmacological activity [1]. A preliminary assessment of acute toxicity of condensed azoles in silico is an important task in the directed search for highly active and low toxic substances. The goal was to evaluate the acute toxicity of condensed azole derivatives by the similarity method using the program Microcosm ADMET. LD50 values were determined...

Read More

May 12, 2017

LD50 prediction of condensed azole derivatives using Microcosm ADMET

Anastasiya Murugova

Condensed azole derivatives, benzimidazoles and imidazopyrimidines, are the privileged structures and have a wide range of different types of pharmacological activity [1]. A preliminary assessment of acute toxicity of condensed azoles in silico is an important task in the directed search for highly active and low toxic substances. The goal was to evaluate the acute toxicity of condensed azole derivatives by the similarity method using the program Microcosm ADMET. LD50 values were determined...

Read More

May 11, 2017

A COMPUTATIONAL STUDY OF METAL-ORGANIC FRAMEWORKS OXIDATIVE DEGRADATION FOR THE DESIGN OF TUNABLE SMART DRUG DELIVERY SYSTEMS

Elena Khramenkova

The most conventional drug administration methods are oral drugs products with immediate release which correlate to highly undesirable properties like rapid drug adsorption, low therapeutic effect and side effects. These problems may be potentially overcome by drug delivery technologies. Current efforts in this area include investigate metal-organic frameworks as a potential platform due its extremely high drug loading, avoiding the “burst effect”, controlling matrix degradation and ability t...

Read More

May 04, 2017

Exploring Chemical Space of Humic Substances through ESI FTICR MS Analysis and Similarity Searching

Alexey Orlov

Microbial and abiotic degradation of biomacromolecules leads to formation of heterogenous supramolecular mixtures of natural organic compounds, named humic substances (HS). Activity of HS against a wide range of enveloped and non-enveloped DNA and RNA viruses allows to consider them as a promising tool against viral pathogens with no approved therapeutics. The structure and composition of HS as well as the mechanism of their action are unclear. In this study we proposed a methodology for ide...

Read More

April 28, 2017

Structural Alerts for Promiscuity and Toxicity: the Good, the Bad, or the Ugly?

Alexander Tropsha

We criticize the use of structural alerts as reliable indicators of specific bioactivity or toxicity. We will discuss a new approach that synergistically integrates structural alerts and rigorously validated QSAR models for both more transparent and accurate bioactivity or toxiicty assesment of new chemicals

Read More

April 28, 2017

Graph deconvolution methods for directed ligand generation

Pavel Yakovlev

Modern therapy becomes more and more target-driven. This is caused by both a number of novel targets and implementation of personal medicine: novel combinations of high-selective target drugs should be found to achieve high effectivity of treatment. In these conditions drug design and discovery have to be cheaper and faster to refrain treatment cost in admissible boundaries. In vitro screening cannot satisfy these requirements due measure any more. Unfortunately blind in silico screening of ...

Read More

April 28, 2017

MDM2 N-terminal domain flexibility modeling

Tatyana Grigoreva

The development of MDM2-p53 protein-protein interaction inhibitors is one of the current trends in anti-cancer drug design since MDM2 blocks the proapoptotic activity of the р53 protein. Here we analyzed the dynamics of the MDM2 protein complex with a small molecule MDM2 inhibitor. The obtained data indicate that the interaction with the inhibitor stabilizes the structure of the N-terminal domain and promotes the formation of the closed conformation of the MDM2 protein, which prevents the bin...

Read More

April 27, 2017

Development of a prediction's performance metric for chemical reactions' models

Tagir Akhmetshin

T. N. Akhmetshin; R. I. Nugmanov; T. I. Madzhidov; A. Varnek.

Naive cross-validation is one of procedure for evaluation of predictive ability of chemical reactions, that has the best quality. However, it has a big problem, namely over-estimation of predictive ability. In this work a new procedure for evaluation of predictive ability of chemical reactions is proposed. For correct reaction describing it is necessary to know their conditions (solvent, temperature, etc.), so it makes ...

Read More

April 26, 2017

TRANSDUCTION LEARNING IN QSAR: AN EFFICIENT WAY TO BUILD THE MODELS ON SMALL DATA SETS

Gilles Marcou

Prediction performance of conventional QSAR models built on small and diverse data sets is often very limited. This could be significantly improved using Transduction and Semi-Supervised Learning algorithms. The idea is to use at the training stage both compounds with known property values, as in conventional QSAR, and target compounds for which the property should be assessed. Up to now, only few examples of the use of semi-supervised methods in computational chemistry were reported in the l...

Read More

April 26, 2017

LUMINESCENT CHARACTERIZATION OF INTERACTION EFFICIENCY IN THE SYSTEM “CYTISINE – AMINO ACID” AS AN INDICATOR OF ANTI-INFLAMMATORY ACTIVITY

Sophia Borisevich

The spectral fluorescent of some 12-N-substituted (-)-cytisine derivatives have been studied and their relative quantum yields and lifetime in the electronically excited state have been defined. We have studied the quenching of fluorescence of L-tyrosine and L-tryptophan by amino-derivatives of 12-N-methylcytisine as well as the FL quenching of cytisines themselves by L-serine and L-arginine. As the mentioned amino acids play a key role in the work of cyclooxygenase we conclude that 3-amino-d...

Read More