Druggable chemical space and enumerative combinatorics

Druggable chemical space and enumerative combinatorics

BACKGROUND There is a growing body of literature describing the properties of marketed drugs, the concept of drug-likeness and the vastness of chemical space. In that context, enumerative combinatorics with simple atomic components may be useful in the conception and design of structurally novel compounds for expanding and enhancing high-throughput screening (HTS) libraries. RESULTS A random ...

Combinatorics Enumerative Combinatorics 05

Enumerative and Algebraic Combinatorics

Enumeration, alias counting, is the oldest mathematical subject, while Algebraic Combinatorics is one of the youngest. Some cynics claim that Algebraic Combinatorics is not really a new subject but just a new name given to Enumerative Combinatorics in order to enhance its (former) poor image, but Algebraic Combinatorics is in fact the synthesis of two opposing trends: abstraction of the concret...

NSF Proposal: Automated Enumerative Combinatorics Automated Enumerative Combinatorics

My research students and I continued to practice a new research methodology, that can be loosely called rigorous experimental mathematics. It has something in common with both “mainstream” experimental mathematics (as preached by the Borwein brothers, David Bailey, Victor Moll, and their collaborators, see e.g. the masterpiece [BB], and the recent collection [BBCGLM]), and automated theorem pro...

Enumerative Combinatorics 8: Species

In this lecture I will discuss a very nice unifying principle for a number of topics in enumerative combinatorics, the theory of species, introduced by André Joyal in 1981. Species have been used in areas ranging from infinite permutation groups to statistical mechanics, and I can’t do more here than barely scratch the surface. Joyal gave a category-theoretic definition of species; I will take ...