What are the basics of cheminformatics?
Cheminformatics (also known as chemoinformatics) refers to use of physical chemistry theory with computer and information science techniques—so called “in silico” techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related …
What does a cheminformatics do?
Cheminformatics focuses on storing, indexing, searching, retrieving, and applying information about chemical compounds (e.g., physical properties, spectroscopic signatures, etc.)
What is a difference between bioinformatics and cheminformatics?
The difference between cheminformatics and bioinformatics is mainly a matter of scale: bioinformatics is concerned mainly with data derived from the study of genes and large proteins, whereas cheminformatics focuses on small molecules.
Who coined the terms cheminformatics?
Frank Brown
The term cheminformatics, which is an abbrevi- ated form of “chemical informatics,” was first coined by Frank Brown about 10 years ago (Brown, 1998).
What is virtual screening in drug discovery?
Virtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme.
What is the purpose of molecular Modelling?
Molecular modeling is rapidly growing according to its applications in many areas of research. It is now widely used to study the molecular structure of large systems and in physics, chemistry, and biology. Molecular modeling is used to simulate the molecular behavior in chemical or biological systems (Leach, 1996).
What is bioinformatics and cheminformatics?
Bioinformatics and cheminformatics are scientific disciplines that have evolved in recent decades at the interface between chemistry, biology, and compute r science. This calls for an inter-disciplinary approach to the study of these problems.
What is bioinformatics Slideshare?
Bioinformatics The combination (or marriage) of biology and information technology. It is a recently developed science using information to understand biological phenomenon. It involves the computational tools and methods used to manage, analyse and manipulate volumes and volumes of biological data. 3.
How is cheminformatics used in drug discovery?
Chemoinformatics can be used for sequential HTS to more efficiently produce screening for ligand-receptor interactions. The stronger these interactions, the more viable the sample is for drug development. Virtual screens are used to provide preliminary information for HTS.
What is virtual screening techniques?
Can be used as a filter tool for virtual screening?
LigGrep: a tool for filtering docked poses to improve virtual-screening hit rates.