Portfolio Design
and Synthesis
Date 31-03-2019
1
,Index
Introduction…………………………………………………………………………...3
Cheminformatics…………………………………………………………………….4
PubChem………………………………………………………………………………..9
Bioinformatics……………………………………………………………………….11
Proteins in 3 dimension…………………………………………………………21
References…………………………………………………………………………….24
2
, Introduction
This portfolio provides some important insights in the field of medicinal chemistry. Medicinal
chemistry analyses the interaction between a ligand and its target, to give information about how
and why a chemical compound works. Medicinal chemistry investigated specific drug mechanisms of
action, structure-activity relationships (SAR), acid-base and physicochemical properties and the
absorption, distribution, metabolism, excretion, and toxicity (ADMET) [1]. All these information
medicinal chemistry provides plays a major role for the discovering and developing of new drugs.
Thereby it is also important for the drug’s safety. Therefore medicinal chemistry plays a major role in
the pharmaceutical sciences.
The pharmaceutical sciences has two important terms: cheminformatics and bioinformatics. The
discipline Cheminformatics is first defined by Brown in 1998. Cheminformatics is defined as the
mixing of information resources to transform data into information, and information into knowledge
for the intended purpose of making better decisions faster in the area of drug lead identification and
organisation[2]. Cheminformatics is all about the analysing of chemical structures. The discipline
bioinformatics is first defined by Paulien Hogeweg in 1988. Bioinformatics is the study of informatics
processes in biotic systems and has the focus on analysing of sequence. Bioinformatics focused
towards the protein structures. Therefore it plays a major role in the pharmaceutical sciences
because most drugs targets are proteins.
Cheminformatics, bioinformatics and medicinal chemistry has all journals with studies and articles
about their subject. The impact factor (IF) is a measure of the frequency with which the average
article in a journal had been cited in a particular year[3]. For each of the three disciplines there will
be give an example: the European journal of Medicinal Chemistry (IF: 4.816 (2017))[4],The journal of
cheminformatics (IF: 3.8935 (2017/2018))[5] and the journal bioinformatics (IF: 5.481 (2017/2018)).
In this portfolio there has been done research in four topics: cheminformatics, PubChem,
bioinformatics and proteins in 3 dimension. For cheminformatics there were analysed three drugs:
Cisatracurium Besylate, Sunitinib and Bosetan. With PubChem there was done a similarity test with
the earlier mentioned drugs. For bioinformatics, the DP 1 receptor was analysed as well as the DP2
receptor. Also five other class A receptors were together analysed. With proteins in 3 dimension,
there was analysed the prostaglandin D2 receptor with its ligand Fevipiprant.
.
3
and Synthesis
Date 31-03-2019
1
,Index
Introduction…………………………………………………………………………...3
Cheminformatics…………………………………………………………………….4
PubChem………………………………………………………………………………..9
Bioinformatics……………………………………………………………………….11
Proteins in 3 dimension…………………………………………………………21
References…………………………………………………………………………….24
2
, Introduction
This portfolio provides some important insights in the field of medicinal chemistry. Medicinal
chemistry analyses the interaction between a ligand and its target, to give information about how
and why a chemical compound works. Medicinal chemistry investigated specific drug mechanisms of
action, structure-activity relationships (SAR), acid-base and physicochemical properties and the
absorption, distribution, metabolism, excretion, and toxicity (ADMET) [1]. All these information
medicinal chemistry provides plays a major role for the discovering and developing of new drugs.
Thereby it is also important for the drug’s safety. Therefore medicinal chemistry plays a major role in
the pharmaceutical sciences.
The pharmaceutical sciences has two important terms: cheminformatics and bioinformatics. The
discipline Cheminformatics is first defined by Brown in 1998. Cheminformatics is defined as the
mixing of information resources to transform data into information, and information into knowledge
for the intended purpose of making better decisions faster in the area of drug lead identification and
organisation[2]. Cheminformatics is all about the analysing of chemical structures. The discipline
bioinformatics is first defined by Paulien Hogeweg in 1988. Bioinformatics is the study of informatics
processes in biotic systems and has the focus on analysing of sequence. Bioinformatics focused
towards the protein structures. Therefore it plays a major role in the pharmaceutical sciences
because most drugs targets are proteins.
Cheminformatics, bioinformatics and medicinal chemistry has all journals with studies and articles
about their subject. The impact factor (IF) is a measure of the frequency with which the average
article in a journal had been cited in a particular year[3]. For each of the three disciplines there will
be give an example: the European journal of Medicinal Chemistry (IF: 4.816 (2017))[4],The journal of
cheminformatics (IF: 3.8935 (2017/2018))[5] and the journal bioinformatics (IF: 5.481 (2017/2018)).
In this portfolio there has been done research in four topics: cheminformatics, PubChem,
bioinformatics and proteins in 3 dimension. For cheminformatics there were analysed three drugs:
Cisatracurium Besylate, Sunitinib and Bosetan. With PubChem there was done a similarity test with
the earlier mentioned drugs. For bioinformatics, the DP 1 receptor was analysed as well as the DP2
receptor. Also five other class A receptors were together analysed. With proteins in 3 dimension,
there was analysed the prostaglandin D2 receptor with its ligand Fevipiprant.
.
3
