PRO-CHEMIST VERSION 6.5 MOLECULAR MODELING (MECHANICS SEMI-EMPIRICAL)

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Presentation transcript:

PRO-CHEMIST VERSION 6.5 MOLECULAR MODELING (MECHANICS SEMI-EMPIRICAL) CONFORMATIONAL RESEARCH- DOCKING MOLECULAR DYNAMICS ADMET ( LOGP,LOGD,ABSORPTION,,,,,,,) QSAR/SAR DATA MINING MOLECULAR DATABASE MOLECULAR SHAPE BANK THERAPEUTIC CLASS PREDICTION

MOLECULAR MECHANICS FORCE FIELD VESCF /PI CALCS, HYDROGEN BONDING METAL COORDINATION SOLVATATION EFFECTS SUPERSTRUCTURE MOLECULAR GRAPH TOPOLOGICAL INDICES

EXAMPLES ADAMANTANE Fullerene

CONFORMATIONS MULTOR (Multitorsion of dihedral angles) RANDOMISATION Random displacement of atoms) DYNAMIC (verlet,Langevin) GA (Genetic Algorithms) DOCKING (Montecarlo $ Genetic Algorithms)

SEMI-EMPIRICAL Miindo,Pm3,Am1,Mindo Electronic density Ir,,spectra Orbitals(Homo,lumo---) Solvatation (Hydratation energy Sas model,) Electronic density Biphenyl

EXAMPLES Orbital Homo Formaldehyde Vibration Mode Animation

ADMET Lipophilicity Molecular LlipophilicitypPotential Logp,Logd,Pka Solubility( water,solvant) Absorption(skin,intestinal),, Solvatation Born Model Isopotental MLP(Crown Ether)

EXAMPLES Lipophiliicity in space' porphyrin2)

SAR / QSAR Molecular database generation Molecular descriprors calcs DataMining - Qualitative(clusterisation , Factorial Analysis(PCA,,) , Neuronal Network (Kohonen,BP) ,Molecular Machine ,Quantitative , Mrg , Neuronal Network - GA Immune network Non linear Models

MOLECULAR DATABASE Automatic Convertissor Sdf (0D,2D ----> 3D) Classification Hyperbolic Visualisation $ Navigation Java Applet(molecules $ treee) html Pages /Xml 200 molecules 2d classifciarion tree

MOLECULAR SHAPE BANK Wavelet transform of functions on VDW surfaces Electrostatic Potential Mlp(Lipophilicity) Interactions Potential Wavelet coeffcients spectrum Mulriresolution paradigm GLUCOSE MRA Gucose Wavelet Trans GLUCOSE MRA Level1 Level 3 Level 9 Level 18

MULTIRESOLUTION ANALYSIS

EXAMPLES Cubane Pcb

EXAMPLES Fullerene Crow K6

Shape -Fonctions Relationships Wavelets coefficients calcs Spectra similraty calcs Similar blocksdetection Target similar shape fitting Unsupervised clusterisation Relations wavelet coefficients - Function Examples Therapeutic classes prediction