See also full list of MERA descriptors as well as MERSY descriptors
Authors:
- Maria Grishina maria_grishina@modelchem.ru
- Vladimir Potemkin pva@modelchem.ru
- ModelChem Group [1]
Mera descriptors summary
Descriptor name | Description |
---|---|
VME | molecular volume, Å3 |
SME | molecular surface, Å2 |
SMEP | weighted positively charged surface, (sum for positively charged atoms; is atomic charge) |
SMEN | weighted negatively charged surface, (sum for negatively charged atoms; is atomic charge) |
SMED | SMEP − SMEN |
SMEPR | fraction of positively charged area, |
SMENR | fraction of negatively charged area, |
SMEDR | SMEPR − SMENR |
ESMEP | weighted average positively charged area, |
ESMEN | weighted average negatively charged area, |
ESMED | ESMEP − ESMEN |
QSMEP | weighted average positive charge of surface, |
QSMEN | weighted average positive charge of surface, |
QSMED | QSMEP − QSMEN |
d204 | density of compound |
DMo | dipole moment, D |
SPH | sphericity, the ratio of surface of sphere (SS) with the volume equal to the molecular volume, and the molecular surface (SM): |
VOIN1 | sum of atomic volumes, Å3 |
VOIN1R | VOIN1R = VOIN1/VME |
VOIN2 | sum of volumes of double overlaps of atomic spheres, Å3 |
VOIN2R | part of double overlaps in the molecular volume, |
VOIN3 | sum of volumes of triple overlaps of atomic spheres, Å3 |
VOIN3R | part of triple overlaps in the molecular volume, |
VOIN4 | sum of volumes of quadruple overlaps of atomic spheres, Å3 |
VOIN4R | part of quadruple overlaps in the molecular volume, |
VOIN5 | sum of volumes of fivefold overlaps of atomic spheres, Å3 |
VOIN5R | part of fivefold overlaps in the molecular volume, |
VOIN6 | sum of volumes of sixfold overlaps of atomic spheres, Å3 |
VOIN6R | part of sixfold overlaps in the molecular volume, |
HIMERA | pKA |
MI1 | the minimal principal moment of inertia, a.u. |
MI2 | the middle principal moment of inertia, a.u. |
MI3 | the maximal principal moment of inertia, a.u. |
IR1 | the minimal principal inertial radius, Å |
IR2 | the middle principal inertial radius, Å |
IR3 | the maximal principal inertial radius, Å |
SI12 | the minimal principal inertial section, , Å2 |
SI13 | the middle principal inertial section, , Å2 |
SI23 | the maximal principal inertial section, , Å2 |
PI12 | proportion of molecule in the space of principal rotational invariants, |
PI13 | proportion of molecule in the space of principal rotational invariants, |
PI23 | proportion of molecule in the space of principal rotational invariants, |
DISS1 | dissymmetry about the first principal rotational invariant. The dissymmetry is calculated as the third moment (skewness), i.e. (N – number of atoms;xi is the first coordinate of ith atom in the space of principal rotational invariants), Å3 |
DISS2 | dissymmetry about the second principal rotational invariant, (N – number of atoms; yi is the second coordinate of ith atom in the space of principal rotational invariants), Å3 |
DISS3 | dissymmetry about the third principal rotational invariant, (N – number of atoms; zi is the third coordinate of ith atom in the space of principal rotational invariants), Å3 |
Further reading
- Grishina M., Potemkin V. Strategies for Virtual Drug Discovery. Wiley & Sons, NJ, 2010, 512 pp. (in press)
- Potemkin V., Grishina M. In silico techniques for . Wiley & Sons, Chichester, 2010, 412 pp. (in press)
References
- V.A. Potemkin, E.V. Bartashevich, and A.V. Belik A New Approach to Predicting the Thermodynamic Parameters of Substances from Molecular Characteristics// Russ. J. Phys. Chem.- 1996.- V. 70.- No. 3. P. 411 – 416.
- Potemkin V. A., Bartashevich E. V., Grishina M. A., Guccione S. An Alternative Method for 3D-QSAR and the Alignment of Molecular Structures: BiS (Biological Substrate Search). In: Rational Approaches to Drug Design, H.-J.Holtje, W.Sippl (Eds.). Barcelona: Prous Science Publishers, 2001.- P. 349 – 353.
- Potemkin V.A., Grishina M.A., Belik A.V., Chupakhin O.N. Quantitative Relationship Between Structure and Antibacterial Activity of Quinolone Derivatives// Pharm. Chem. J.- 2002.- V. 36.- No. 1.- P. 22 – 25.
- E.V. Bartashevich, V.A. Potemkin, M.A. Grishina, A.V. Belik A Method for Multiconformational Modeling of the Three Dimensional Shape of a Molecule // Journal of Structural Chemistry. – 2002.- V43. – N. 6.- P. 1033 – 1039.
- M. A. Grishina, E. V. Bartashevich, V.A. Potemkin, A. V. Belik. Genetic Algorithm for Predicting Structures and Properties of Molecular Aggregates in Organic Substances// Journal of Structural Chemistry .- 2002. – V.43.- N6.- p. 1040-1044.
- V.A. Potemkin, R. M. Arslambekov, E. V. Bartashevich, M. A. Grishina, A. V. Belik, S. Perspicace and S. Guccione. Multiconformational Method for Analyzing the Biological Activity of Molecular Structures// Journal of Structural Chemistry.- 2002. – V.43.- N 6. – P. 1045-1049.
- Mikuchina K., Potemkin V., Grishina M., Laufer S. 3D QSAR analysis and pharmacophore modelling of p38 MAP kinase inhibitors using BiS algorithm// Arch. Pharm. Pharm. Med. Chem.- 2002.- V. 335.- N 1.- P. C74.
- Potemkin V.A., Grishina M.A., Fedorova O.V., Rusinov G.L., Ovchinnikova I.G., Ishmetova R.I. Theoretical Investigation of the Antituberculous Activity of Membranotropic Podands. // Pharm. Chem. J. 2003, V. 37, ? 9, pp. 468-472.
- Sinyaev A.A., Grishina M.A., Potemkin V.A. Theoretical study of solvent influence on the regiospecificity of the reaction of 3-phenyl-s-tetrazine with ketene-N,N-aminal// ARKIVOC.- 2004.- V. XI.- P. 43 – 52.
- Potemkin V.A., Krasnov V.P., Levit G.L., Bartashevich E.V., Andreeva I.N., Kuzminsky M.B., Anikin N.A., Charushin V.N., Chupakhin O.N. Kinetic resolution of (±)-2,3-dihydro-3-methyl-4H-1,4-benzoxazine in the reaction with (S)-naproxen chloride: a theoretical study// Mendeleev Commun.- 2004.- Vol. 14.- ? 2.- P. 69 - 71.
- V. A. Potemkin, M. A. Grishina, E. V. Bartachevich, T. Yu. Zrakova and A. A. Pogrebnoi. Modeling the Interaction of Human Cytochrome P4502E1 with Substrates// Biofizika.- 2005.- V. 50.- N 3.-pp. 378-381.
- Grishina M.A., A.A. Pogrebnoi, V. A., Potemkin and T. Yu. Zrakova. Theoretical study of the substrate specificity of cytochrome P-450 isoforms// Pharmaceutical Chemistry Journal.- 2005.- V. 39.- N 10
- Grishina M.A., V.A. Potemkin, E. V. Bartashevich, A. N. Sinyaev, G. L. Rusinov, N. I. Latosh, I. N. Ganebnykh, O. V. Koryakova and R. I. Ishmetova. Modeling of 1,2,4,5-tetrazine complexes with organic amines//Journal of Structural Chemistry.- 2006.-V. 47.- N 6.
- V.A. Potemkin, M.A. Grishina and E. V. Bartashevich. Modeling of drug molecule orientation within a receptor cavity in the BiS algorithm framework// Journal of Structural Chemistry. 2007.-V. 48.- N 1.-P.155-160.
- Potemkin V.A., Bartashevich E.V., Byler K., Clark T. Combined theoretical study of 5-HT1A-receptor agonists// Materialen zum wissenschaftlichen Seminar des “Michail Lomonosov”-Programs 2006/07.- 16 – 17 April, Moskau.- Moscow, 2007.- P. 181 – 183.
- Grishina M.A., Bartashevich E.V., Pereyaslavskaya E.S. and Potemkin V.A. A Novel Techniques for Virtual Discovery for Study of Multistage Bioprocesses// Drugs of the Future.- 2007.- Vol. 32, Suppl. A.- P. 27.
- Pereyaslavskaya E.S., Potemkin V.A., Grishina M.A., Bartashevich E.V. The analysis of pharmacophoric parts of DHFR – inhibitors using 3D-QSAR algorithm BiS/MC and X-ray data// Drugs of the Future.- 2007.- Vol. 32, Suppl. A.- P. 87.
- Grishina M.A., Potemkin V.A. A novel approach to pattern recognition for drugs// Drugs of the Future.- 2007.- Vol. 32, Suppl. A.- P. 112.
- Potemkin V., Grishina M.A. A novel technique for virtual discovery for study of multistage bioprocesses// 234th ACS National Meeting.- Boston, August 19-23, 2007.- Book of Abstr.- P. COMP253.
- Bartashevich E., Potemkin V. 3-D-QSAR Combined theoretical study of 5-HT1A-receptor agonists// 234th ACS National Meeting.- Boston, August 19-23, 2007.- Book of Abstr.- P. COMP349.
- Grishina M.A., Potemkin V., Pereyaslavskaya E.S. A new paradigm for pattern recognition of drugs// 234th ACS National Meeting.- Boston, August 19-23, 2007.- Book of Abstr.- P. COMP414.
- Kuzmicheva G.A., Eroshkin A.M., Potemkin V.A., Jayanna P.K., Petrenko V.A. Modulating Affinity of Landscape Phage Nanoparticles by Mutagenesis of the Major Coat Protein. In: Nanotechnology 2008: Life Sciences, Medicine & Bio Materials - Vol. 2.- Boston, 2008.- P. 442 – 445.
- Potemkin V.A., Grishina M.A. A new paradigm for pattern recognition of drugs// Journal of Computer Aided Molecular Design.- 2008.- 22.-P. 489-505.
- Kuzmicheva G.A., Eroshkin A.M., Potemkin V.A., Jayanna P.K., Petrenko V.A. Modulating Affinity of Landscape Phage Nanoparticles by Mutagenesis of the Major Coat Protein// Nanotechnology 2008: Life Sciences, Medicine & Bio Materials - Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show June 1 – 5, 2008.- Vol. 2.- Boston, 2008.- P. 442 – 445.
- M.A. Grishina, V.A. Potemkin, A.A. Pogrebnoi and N.N. Ivshina. A study of conformational states of substrates of isoform 3A4 of cytochrome P450// Biofizika.- 2008. – V. 53.- N 5 .- P. 355-360.
- E.S. Pereyaslavskaya, V.A. Potemkin, E.V. Bartashevich, M.A Grishina, G.L. Rusinov, O.V. Fedorova, M.S. Zhidovinova, I.G. Ovchinnikova. Theoretical investigation of the antituberculosis activity of compounds of the dihydropyrimidine series // Pharmaceutical Chemistry Journal.- 2008 .- V.42.- N 11.-P 622-625.
- V. Potemkin, M. Grishina. Principles for 3D/4D QSAR classification of drugs // Drug discovery today.- 2008.- V.13. N21/22.-P. 952-959.
- A.A. Pogrebnoy, M.A. Grishina, V.A. Potemkin, Modeling of complexes between cytochrome P450 1A2 and substrates// J. Struct. Chem.- 2009.- V. 50.- N 5. P. 852 – 858.
- Potemkin V.A., Pogrebnoy A.A., Grishina M.A. Technique for Energy Decomposition in the Study of “Receptor-Ligand” Complexes// J. Chem. Inf. Model.-?2009.- Vol. 49.- ? 6.- P. 1389 – 1406.
- Kuzmicheva G.A., Jayanna P.K., Eroshkin A.M., Grishina M.A., Pereyaslavskaya E.S., Potemkin V.A., Petrenko V.A. Mutations in fd phage major coat protein modulate affinity of the displayed peptide// Protein Engineering Design and Selection, 2009.- Vol. 22(10).- P. 631 – 639.