1. 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

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

3. EXAMPLES
ADAMANTANE
Fullerene

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

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

6. EXAMPLES
Orbital Homo
Formaldehyde
Vibration Mode Animation

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

8. EXAMPLES
Lipophiliicity in space' porphyrin2)

9. 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

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

11. 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

12. MULTIRESOLUTION ANALYSIS

13. EXAMPLES
Cubane
Pcb

14. EXAMPLES
Fullerene
Crow K6

15. 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