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The Encyclopedia of Integer Sequences
"... This article gives a brief introduction to the OnLine Encyclopedia of Integer Sequences (or OEIS). The OEIS is a database of nearly 90,000 sequences of integers, arranged lexicographically. The entry for a sequence lists the initial terms (50 to 100, if available), a description, formulae, programs ..."
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This article gives a brief introduction to the OnLine Encyclopedia of Integer Sequences (or OEIS). The OEIS is a database of nearly 90,000 sequences of integers, arranged lexicographically. The entry for a sequence lists the initial terms (50 to 100, if available), a description, formulae, programs to generate the sequence, references, links to relevant web pages, and other
Chemical space as a source for new drugs
 Med Chem Commun
"... The chemical space is the ensemble of all possible molecules, which is believed to contain at least 1060 organic molecules below 500 Da of possible interest for drug discovery. This review summarizes the development of the chemical space concept from enumerating acyclic hydrocarbons in the 1800’s to ..."
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The chemical space is the ensemble of all possible molecules, which is believed to contain at least 1060 organic molecules below 500 Da of possible interest for drug discovery. This review summarizes the development of the chemical space concept from enumerating acyclic hydrocarbons in the 1800’s to the recent assembly of the chemical universe database GDB. Chemical space travel algorithms can be used to explore defined regions of chemical space by generating focused virtual libraries. Maps of the chemical space are produced from property spaces visualized by principal component analysis or by selforganizing maps, and from structural analyses such as the scaffoldtree or the MQNsystem. Virtual screening of virtual chemical space followed by synthesis and testing of the best hits leads to the discovery of new drug molecules. 1.
Discrete Mathematical Chemistry: Social Aspects of its Emergence and Reception
"... Abstract: We first show some successes of discrete mathematical chemistry (DMC), a branch of theoretical chemistry born in the 1960s and 1970s. Then we explore the social context in which the emergence of DMC took place, initiated mainly in East European countries. The availability of knowledge, es ..."
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Abstract: We first show some successes of discrete mathematical chemistry (DMC), a branch of theoretical chemistry born in the 1960s and 1970s. Then we explore the social context in which the emergence of DMC took place, initiated mainly in East European countries. The availability of knowledge, especially of mathematical knowledge, and the lack of research funds were the main conditions that helped get DMC started. We also explore the reception of DMC in the chemical and mathematical circles, being flat rejection in chemistry and slow acceptance in mathematics. Finally, we discuss some definitions of the subject and propose a new one stating that mathematical chemistry is the realization of mathematical thinking in chemistry, understood as functional thinking defined by Felix Klein in the Erlangen Program.
Mathematical Thinking in Chemistry
"... Abstract: Mathematical chemistry is often thought to be a 20thcentury subdiscipline of chemistry, but in this paper we discuss several early chemical ideas and some landmarks of chemistry as instances of the mathematical way of thinking; many of them before 1900. By the mathematical way of thinki ..."
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Abstract: Mathematical chemistry is often thought to be a 20thcentury subdiscipline of chemistry, but in this paper we discuss several early chemical ideas and some landmarks of chemistry as instances of the mathematical way of thinking; many of them before 1900. By the mathematical way of thinking, we follow Weyl’s description of it in terms of functional thinking, i.e. setting up variables, symbolizing them, and seeking for functions relating them. The cases we discuss are Plato’s triangles, Geoffroy’s affinity table, Lavoisier’s classification of substances and their relationships, Mendeleev’s periodic table, Cayley’s enumeration of alkanes, Sylvester’s association of algebra and chemistry, and Wiener’s relationship between molecular structure and boiling points. These examples show that mathematical chemistry has much more than a century of history.