Fundamentals of Medicinal Chemistry

for interatomic distances. Unfortunately, values are often difficult to obtain since accurate experimental data are not always a ...

Water Step 1: the selection of the structure fragments from the database of the INSIGHT II program. The molecule with the releva ...

ETotalfor different values of the parameters of the model structure A local minimum energy value for ETotal The change in ETotal ...

structures.Molecular dynamicsprogramsallowthemodeller toshowthedynamic nature of molecules by simulating the natural motion of t ...

Energy Time (a) Butane (b) Energy 0 60 120 180 240 300 360 Degrees of rotation Skew or gauche CH 3 H HH H CH 3 HH CH 3 CH 3 H H ...

form of the Schrodinger equations shown in Equation (5.5) is deceptive in that it is not a single equation but represents a set ...

H¼^12 VV 2  1 =R 1 r 1 =R 2 rþV (5:8) whereris the position of the electron. The use of the Hartree–Fock approxima- tion red ...

a structure will react with electrophiles and nucleophiles. A knowledge of the shape and electron density of a molecule may also ...

Ebinding¼EtargetþEligandEtarget plus bound ligand (5:9) All the quantities on the right hand side of the equation may be calcul ...

(continued) (d) What are the advantages and disadvantages of using molecular mechanics to model molecular structures? (3) Outlin ...

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6 Combinatorial Chemistry 6.1 Introduction The rapid increase in molecular biology technology has resulted in the develop- ment ...

undergo separate reactions with compounds B 1 ,B 2 and B 3 respectively (Figure 6.2). At the same time compounds A 2 and A 3 wou ...

reactions with compounds B 1 ,B 2 and B 3. These simultaneous reactions would produce a library of nine products. If this proces ...

1. the reactions should be specific, relatively easy to carry out and give a high yield; 2. the reactions used in the sequence s ...

Table 6.1 A comparison of the advantages and disadvantages of the solid support and in solution techniques of combinatorial chem ...

The Wang linker for carboxylic acids O C O Cl Amines O C O Amine TFA Final product A benzyloxycarbonyl chloride linker for amine ...

Wells contain the reagent Pin (b) Pin and well grid arrays The grid consists of an array of wells sunk in a plastic plate Beads ...

(b)The placement of the isocyanate building blocks Y1 to Y8 1 2 3 4 5 6 7 8 9 10 11 12 A X1 X1 X1 X1 X1 X1 X1 X1 X1 X1 X1 X1 B X ...

and the products isolated. The structures of these products are usually deter- mined by following the history of the synthesis u ...