1. MERA. Atomic descriptors for e= nzyme.
nH, nC, nN, nO, nS, nHr, nCr, nNr, nOr, n= Sr
1.1.MERA. Atomic descriptors for = enzyme. Zero order approximation. Atomic volumes. Overlapped volumes. Non-o= verlapped volumes.
vf0vo, vf0ug, vf0az, vf0ki, vf0se, vp0vo,= vp0ug, vp0az, vp0ki, vp0se, vf0rvo, vf0rug, vf0raz, vf0rki, vf0rse, ef0vo,= ef0ug, ef0az, ef0ki, ef0se, of0vo, of0ug, of0az, of0ki, of0se
1.2.MERA. Atomic descriptors for = enzyme. Zero order approximation. Atomic surfaces. Overlapped surfaces. Non= -overlapped surfaces.
sef0vo, sef0ug, sef0az, sef0ki, sef0se, s= of0vo, sof0ug, sof0az, sof0ki, sof0se, snef0vo, snef0ug, snef0az, snef0ki, = snef0se, snof0vo, snof0ug, snof0az, snof0ki, snof0se
1.3.MERA. Atomic descriptors for = enzyme. Zero order approximation. Overlapped and Non-overlapped electrons.<= /strong>
nef0vo, nef0ug, nef0az, nef0ki, nef0se, n= of0vo, nof0ug, nof0az, nof0ki, nof0se
1.4.MERA. Atomic descriptors for = enzyme. First order approximation. Atomic volumes. Overlapped volumes. Non-= overlapped volumes.
vfvo, vfug, vfaz, vfki, vfse, vpvo, vpug,= vpaz, vpki, vpse, vfrvo, vfrug, vfraz, vfrki, vfrse, efvo, efug, efaz, efk= i, efse, ofvo, ofug, ofaz, ofki, ofse
1.5.MERA. Atomic descriptors for = enzyme. First order approximation. Atomic surfaces. Overlapped surfaces. No= n-overlapped surfaces.
sefvo, sefug, sefaz, sefki, sefse, sofvo,= sofug, sofaz, sofki, sofse, snefvo, snefug, snefaz, snefki, snefse, snofvo= , snofug, snofaz, snofki, snofse
1.6.MERA. Atomic descriptors for = enzyme. First order approximation. Overlapped and Non-overlapped electrons.=
nefvo, nefug, nefaz, nefki, nefse, nofvo,= nofug, nofaz, nofki, nofse
2. MERA. Atomic descrip= tors for enzyme =E2=80=93 ligand complexes.
xnH, xnC, xnN, xnO, xnF, xnP, xnS, xnCl, = xnBr, xnI, xnHr, xnCr, xnNr, xnOr, xnFr, xnPr, xnSr, xnClr, xnBrr, xnIr
2.1.MERA. Atomic descriptors for = enzyme =E2=80=93 ligand complexes. Zero order approximation. Atomic volumes= . Overlapped volumes. Non-overlapped volumes.
xvf0vo, xvf0ug, xvf0az, xvf0ki, xvf0ft, x= vf0fo, xvf0se, xvf0h, xvf0b, xvf0yo, xvp0vo, xvp0ug, xvp0az, xvp0ki, xvp0ft= , xvp0fo, xvp0se, xvp0h, xvp0b, xvp0yo, xvf0rvo, xvf0rug, xvf0raz, xvf0rki,= xvf0rft, xvf0rfo, xvf0rse, xvf0rh, xvf0rb, xvf0ryo, xef0vo, xef0ug, xef0az= , xef0ki, xef0ft, xef0fo, xef0se, xef0h, xef0b, xef0yo, xof0vo, xof0ug, xof= 0az, xof0ki, xof0ft, xof0fo, xof0se, xof0h, xof0b, xof0yo, xnef0vo, xnef0ug=
2.2.MERA. Atomic descriptors for = enzyme =E2=80=93 ligand complexes. Zero order approximation. Atomic surface= s. Overlapped surfaces. Non-overlapped surfaces.
xsef0vo, xsef0ug, xsef0az, xsef0ki, xsef0= ft, xsef0fo, xsef0se, xsef0h, xsef0b, xsef0yo, xsof0vo, xsof0ug, xsof0az, x= sof0ki, xsof0ft, xsof0fo, xsof0se, xsof0h, xsof0b, xsof0yo, xsnef0vo, xsnef= 0ug, xsnef0az, xsnef0ki, xsnef0ft, xsnef0fo, xsnef0se, xsnef0h, xsnef0b, xs= nef0yo, xsnof0vo, xsnof0ug, xsnof0az, xsnof0ki, xsnof0ft, xsnof0fo, xsnof0s= e, xsnof0h, xsnof0b, xsnof0yo
2.3.MERA. Atomic descriptors for = enzyme =E2=80=93 ligand complexes. Zero order approximation. Overlapped and= Non-overlapped electrons.
xnef0az, xnef0ki, xnef0ft, xnef0fo, xnef0= se, xnef0h, xnef0b, xnef0yo, xnof0vo, xnof0ug, xnof0az, xnof0ki, xnof0ft, x= nof0fo, xnof0se, xnof0h, xnof0b, xnof0yo
2.4.MERA. Atomic descriptors for = enzyme =E2=80=93 ligand complexes. First order approximation. Atomic volume= s. Overlapped volumes. Non-overlapped volumes.
xvfvo, xvfug, xvfaz, xvfki, xvfft, xvffo,= xvfse, xvfh, xvfb, xvfyo, xvpvo, xvpug, xvpaz, xvpki, xvpft, xvpfo, xvpse,= xvph, xvpb, xvpyo, xvfrvo, xvfrug, xvfraz, xvfrki, xvfrft, xvfrfo, xvfrse,= xvfrh, xvfrb, xvfryo, xefvo, xefug, xefaz, xefki, xefft, xeffo, xefse, xef= h, xefb, xefyo, xofvo, xofug, xofaz, xofki, xofft, xoffo, xofse, xofh, xofb= , xofyo, xnefvo, xnefug
2.5.MERA. Atomic descriptors for = enzyme =E2=80=93 ligand complexes. First order approximation. Atomic surfac= es. Overlapped surfaces. Non-overlapped surfaces.
xsefvo, xsefug, xsefaz, xsefki, xsefft, x= seffo, xsefse, xsefh, xsefb, xsefyo, xsofvo, xsofug, xsofaz, xsofki, xsofft= , xsoffo, xsofse, xsofh, xsofb, xsofyo, xsnefvo, xsnefug, xsnefaz, xsnefki,= xsnefft, xsneffo, xsnefse, xsnefh, xsnefb, xsnefyo, xsnofvo, xsnofug, xsno= faz, xsnofki, xsnofft, xsnoffo, xsnofse, xsnofh, xsnofb, xsnofyo
2.6.MERA. Atomic descriptors for = enzyme =E2=80=93 ligand complexes. First order approximation. Overlapped an= d Non-overlapped electrons.
xnefaz, xnefki, xnefft, xneffo, xnefse, x= nefh, xnefb, xnefyo, xnofvo, xnofug, xnofaz, xnofki, xnofft, xnoffo, xnofse= , xnofh, xnofb, xnofyo
3. MERA. Atomic descrip= tors for ligand.
3.1.MERA. Atomic descriptors for = ligand. Zero order approximation. Atomic volumes. Overlapped volumes. Non-o= verlapped volumes.
lvf0vo, lvf0ug, lvf0az, lvf0ki, lvf0ft, l= vf0fo, lvf0se, lvf0h, lvf0b, lvf0yo, lvp0vo, lvp0ug, lvp0az, lvp0ki, lvp0ft= , lvp0fo, lvp0se, lvp0h, lvp0b, lvp0yo, lvf0rvo, lvf0rug, lvf0raz, lvf0rki,= lvf0rft, lvf0rfo, lvf0rse, lvf0rh, lvf0rb, lvf0ryo, lef0vo, lef0ug, lef0az= , lef0ki, lef0ft, lef0fo, lef0se, lef0h, lef0b, lef0yo, lof0vo, lof0ug, lof= 0az, lof0ki, lof0ft, lof0fo, lof0se, lof0h, lof0b, lof0yo, lnef0vo, lnef0ug=
3.2.MERA. Atomic descriptors for = ligand. Zero order approximation. Atomic surfaces. Overlapped surfaces. Non= -overlapped surfaces.
lsef0vo, lsef0ug, lsef0az, lsef0ki, lsef0= ft, lsef0fo, lsef0se, lsef0h, lsef0b, lsef0yo, lsof0vo, lsof0ug, lsof0az, l= sof0ki, lsof0ft, lsof0fo, lsof0se, lsof0h, lsof0b, lsof0yo, lsnef0vo, lsnef= 0ug, lsnef0az, lsnef0ki, lsnef0ft, lsnef0fo, lsnef0se, lsnef0h, lsnef0b, ls= nef0yo, lsnof0vo, lsnof0ug, lsnof0az, lsnof0ki, lsnof0ft, lsnof0fo, lsnof0s= e, lsnof0h, lsnof0b, lsnof0yo
3.3.MERA. Atomic descriptors for = ligand. Zero order approximation. Overlapped and Non-overlapped electrons.<= /strong>
lnef0az, lnef0ki, lnef0ft, lnef0fo, lnef0= se, lnef0h, lnef0b, lnef0yo, lnof0vo, lnof0ug, lnof0az, lnof0ki, lnof0ft, l= nof0fo, lnof0se, lnof0h, lnof0b, lnof0yo
3.4.MERA. Atomic descriptors for = ligand. First order approximation. Atomic volumes. Overlapped volumes. Non-= overlapped volumes.
lvfvo, lvfug, lvfaz, lvfki, lvfft, lvffo,= lvfse, lvfh, lvfb, lvfyo, lvpvo, lvpug, lvpaz, lvpki, lvpft, lvpfo, lvpse,= lvph, lvpb, lvpyo, lvfrvo, lvfrug, lvfraz, lvfrki, lvfrft, lvfrfo, lvfrse,= lvfrh, lvfrb, lvfryo, lefvo, lefug, lefaz, lefki, lefft, leffo, lefse, lef= h, lefb, lefyo, lofvo, lofug, lofaz, lofki, lofft, loffo, lofse, lofh, lofb= , lofyo, lnefvo, lnefug
3.5.MERA. Atomic descriptors for = ligand. First order approximation. Atomic surfaces. Overlapped surfaces. No= n-overlapped surfaces.
lsefvo, lsefug, lsefaz, lsefki, lsefft, l= seffo, lsefse, lsefh, lsefb, lsefyo, lsofvo, lsofug, lsofaz, lsofki, lsofft= , lsoffo, lsofse, lsofh, lsofb, lsofyo, lsnefvo, lsnefug, lsnefaz, lsnefki,= lsnefft, lsneffo, lsnefse, lsnefh, lsnefb, lsnefyo, lsnofvo, lsnofug, lsno= faz, lsnofki, lsnofft, lsnoffo, lsnofse, lsnofh, lsnofb, lsnofyo
3.6.MERA. Atomic descriptors for = ligand. First order approximation. Overlapped and Non-overlapped electrons.=
lnefaz, lnefki, lnefft, lneffo, lnefse, l= nefh, lnefb, lnefyo, lnofvo, lnofug, lnofaz, lnofki, lnofft, lnoffo, lnofse= , lnofh, lnofb, lnofyo
4. MERA. Molecular desc= riptors for enzyme.
4.1.MERA. Molecular descriptors f= or enzyme. Zero order approximation. Volumes, surfaces, density, overlapped= and non-overlapped volumes, overlapped and non-overlapped surfaces.
VME0, VSME0, VPME0, SME0, RO0, VOIN01, VO= IN01R, VOIN02, VOIN02R, VOIN03, VOIN03R, VOIN04, VOIN04R, VOIN05, VOIN05R, = MOIN02, MOIN02R, MOIN03, MOIN03R, MOIN04, MOIN04R, MOIN05, MOIN05R, EOIN02,= EOIN02R, EOIN03, EOIN03R, EOIN04, EOIN04R, EOIN05, EOIN05R
4.2.MERA. Molecular descriptors f= or enzyme. Zero order approximation. Electronic characteristics. Number of = electrons, number of bounded and unbounded electrons and their portions.
NELS0, UELS0, BELS0, UELS0r, BELS0r, UOEL= S0, BVEL0S, UVEL0S, BVELS0r, BOELS0r
4.3.MERA. Molecular descriptors f= or enzyme. First order approximation. Volumes, surfaces, density, overlappe= d and non-overlapped volumes, overlapped and non-overlapped surfaces, posit= ively, negatively and neutral areas and their ratios. Sphericity.<= /p>
VME, SME, SMEP, SMEN, SMED, SMEPR, SMENR,= SMEDR, ESMEP, ESMEN, ESMED, d204, SPH, VOIN1, VOIN1R, VOIN2, VOIN2R, VOIN3= , VOIN3R, VOIN4, VOIN4R, VOIN5, VOIN5R, VOIN6, VOIN6R, MOIN2, MOIN2R, MOIN3= , MOIN3R, MOIN4, MOIN4R, MOIN5, MOIN5R, MOIN6, MOIN6R, EOIN2, EOIN2R, EOIN3= , EOIN3R, EOIN4, EOIN4R, EOIN5, EOIN5R, EOIN6, EOIN6R
4.4.MERA. Molecular descriptors f= or enzyme. First order approximation. Electronic characteristics. Number of= electrons, number of bounded and unbounded electrons and their portions. D= ipole moment, weighted average positive and negative charge of surface, the= ir sum, variations of atomic partial charges, molecular electronegativity.<= /strong>
NELS, UELS, BELS, UELSr, BELSr, OELS, UOE= LS, BOELS, UOELSr, BOELSr, DMo, QSMEP, QSMEN, QSMED, VARQ, VARSQ, HIMERA
4.5.MERA. Molecular descriptors f= or enzyme. First order approximation. Inertial characteristics. Inertial mo= ments. Inertial radii. Inertial sections.
MI1, MI2, MI3, IR1, IR2, IR3, SI12, SI13,= SI23, PI12, PI13, PI23
4.6.MERA. Molecular descriptors f= or enzyme. First order approximation. Dissymmetry, asymmetry and chirality = characteristics.
DISS1, DISS2, DISS3, DISS1R, DISS2R, DISS= 3R, DISST, DISSTR, DISSM1, DISSM2, DISSM3, DISSM1R, DISSM2R, DISSM3R, DISSM= 1C, DISSM2C, DISSM3C, DISSMT, DISSMTR, DISSMTC, DISSV1, DISSV2, DISSV3, DIS= SV1R, DISSV2R, DISSV3R, DISSV1C, DISSV2C, DISSV3C, DISSVT, DISSVTR, DISSVTC= , DISSQ1, DISSQ2, DISSQ3, DISSQ1C, DISSQ2C, DISSQ3C, DISSQT, DISSQTC, ASY1,= ASY2, ASY3, ASY1R, ASY2R, ASY3R, ASYT, ASYTR, ASYM1, ASYM2, ASYM3, ASYM1R,= ASYM2R, ASYM3R, ASYM1C, ASYM2C, ASYM3C, ASYMT, ASYMTR, ASYMTC, ASYV1, ASYV= 2, ASYV3, ASYV1R, ASYV2R, ASYV3R, ASYV1C, ASYV2C, ASYV3C, ASYVT, ASYVTR, AS= YVTC, ASYQ1, ASYQ2, ASYQ3, ASYQ1C, ASYQ2C, ASYQ3C, ASYQT, ASYQTC
4.7.MERA. Molecular descriptors f= or enzyme. First order approximation. Geometry characteristics. Linear size= s and section in space of principal components.
DLI1, DLIB11, DLIB12, DLIB13, DLIB14, DLI= B1M, DLI2, DLIB21, DLIB22, DLIB23, DLIB24, DLIB2M, DLI3, DLIB31, DLIB32, DL= IB33, DLIB34, DLIB3M, DEl1, DEl2, DEl3, SGl2, SG13, SG23, PG12, PG13, PG23,= NDLI1, NDLIB11, NDLIB12, NDLIB13, NDLIB14, NDLIB1M, NDLI2, NDLIB21, NDLIB2= 2, NDLIB23, NDLIB24, NDLIB2M, NDLI3, NDLIB31, NDLIB32, NDLIB33, NDLIB34, ND= LIB3M, NPOV, NPOVR, NQPOV, NQPOVR, PDLI1, PDLIB11, PDLIB12, PDLIB13, PDLIB1= 4, PDLIB1M, PDLI2, PDLIB21, PDLIB22, PDLIB23, PDLIB24, PDLIB2M, PDLI3, PDLI= B31, PDLIB32, PDLIB33, PDLIB34, PDLIB3M, PPOV, PPOVR, PQPOV, PQPOVR, FDLI1,= FDLIB11, FDLIB12, FDLIB13, FDLIB14, FDLIB1M, FDLI2, FDLIB21, FDLIB22, FDLI= B23, FDLIB24, FDLIB2M, FDLI3, FDLIB31, FDLIB32, FDLIB33, FDLIB34, FDLIB3M, = FPOV, FPOVR, FQPOV, FQPOVR
4.8.MERA. Molecular descriptors f= or enzyme. First order approximation. Characteristics of interactions. Ener= gies of Coulomb, Van der Waals, intermolecular interactions and total energ= y. Characteristics of association matrix, its eigen values and their combin= ations.
ECOUL, EVAN, EINT, EMERA, EVA1, EVA2, EVA= 3, NAS, SEVA, SEVAR, EVA1V0, EVA2V0, EVA3V0, SEVAV0, SEVARV0, EVA1V, EVA2V,= EVA3V, SEVAV, SEVARV, HEC, SQEVA1, SQEVA2, SQEVA3, SQNAS, SQSEVA, SQSEVAR,= SQEVA1V0, SQEVA2V0, SQEVA3V0, SQSEVAV0, SQSEVARV0, SQEVA1V, SQEVA2V, SQEVA= 3V, SQSEVAV, SQSEVARV