Is there a role for the integral equation theory of molecular liquids in chemical informatics?

David Palmer; Maxim Fedorov

Is there a role for the integral equation theory of molecular liquids in chemical informatics?

Research output: Contribution to conference › Speech

Abstract

We propose a fast and efficient method to compute molecular descriptors based on the Integral Equation Theory (IET) of Molecular Liquids. The new RISM-MOL-INF descriptors are obtained from solute-solvent correlation functions computed by the 1D Reference Interaction Site Model (RISM). The RISM-MOL-INF descriptors are conceptually different from those commonly used in chemical informatics, since they fingerprint solutes by the change they induce in solvent density distribution, rather than by the solute molecular structure alone. It is shown that key solvation thermodynamic and ADME properties can be predicted accurately using machine learning algorithms trained on RISM-MOL-INF descriptors only. Since they can be evaluated in a matter of minutes for most small organic and druglike molecules, the RISM-MOL-INF descriptors are suitable for medium to high-throughput in silico screening in applications such as pharmaceutical research and development. Due to the importance of solvation and desolvation effects in biological systems, we believe that the RISM-MOL-INF descriptors will find many applications in biophysical and biomedical property prediction.

Language	English
Publication status	Published - 10 Aug 2014
Event	248th ACS National Meeting & Exposition - California, San Francisco, United Kingdom Duration: 10 Aug 2014 → 14 Aug 2014 http://www.acs.org/content/acs/en/meetings/fall-2014.html

Conference

Conference	248th ACS National Meeting & Exposition
Country	United Kingdom
City	San Francisco
Period	10/08/14 → 14/08/14
Internet address	http://www.acs.org/content/acs/en/meetings/fall-2014.html

Fingerprint

manned orbital laboratories

Integral equations

integral equations

Liquids

liquids

solutes

Solvation

interactions

solvation

machine learning

Biological systems

research and development

Learning algorithms

Molecular structure

density distribution

Learning systems

Screening

molecular structure

screening

thermodynamic properties

Keywords

integral equation theory
RISM
reference interaction site model
data mining
cheminformatics
support vector machine
random forest
solubility
ADMET
drug discovery
hydration free energy
caco-2

Cite this

Palmer, D., & Fedorov, M. (2014). Is there a role for the integral equation theory of molecular liquids in chemical informatics?. 248th ACS National Meeting & Exposition, San Francisco, United Kingdom.

Palmer, David ; Fedorov, Maxim. / Is there a role for the integral equation theory of molecular liquids in chemical informatics?. 248th ACS National Meeting & Exposition, San Francisco, United Kingdom.

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title = "Is there a role for the integral equation theory of molecular liquids in chemical informatics?",

abstract = "We propose a fast and efficient method to compute molecular descriptors based on the Integral Equation Theory (IET) of Molecular Liquids. The new RISM-MOL-INF descriptors are obtained from solute-solvent correlation functions computed by the 1D Reference Interaction Site Model (RISM). The RISM-MOL-INF descriptors are conceptually different from those commonly used in chemical informatics, since they fingerprint solutes by the change they induce in solvent density distribution, rather than by the solute molecular structure alone. It is shown that key solvation thermodynamic and ADME properties can be predicted accurately using machine learning algorithms trained on RISM-MOL-INF descriptors only. Since they can be evaluated in a matter of minutes for most small organic and druglike molecules, the RISM-MOL-INF descriptors are suitable for medium to high-throughput in silico screening in applications such as pharmaceutical research and development. Due to the importance of solvation and desolvation effects in biological systems, we believe that the RISM-MOL-INF descriptors will find many applications in biophysical and biomedical property prediction.",

keywords = "integral equation theory, RISM, reference interaction site model, data mining, cheminformatics, support vector machine, random forest, solubility, ADMET, drug discovery, hydration free energy, caco-2",

author = "David Palmer and Maxim Fedorov",

year = "2014",

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language = "English",

note = "248th ACS National Meeting & Exposition ; Conference date: 10-08-2014 Through 14-08-2014",

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Palmer, D & Fedorov, M 2014, 'Is there a role for the integral equation theory of molecular liquids in chemical informatics?' 248th ACS National Meeting & Exposition, San Francisco, United Kingdom, 10/08/14 - 14/08/14, .