What is Computer-Assisted Drug Design (CADD) - Computer-assisted drug design involves all computer-assisted techniques used to discover, design and optimise biologically active compounds with a putative use as drugs. 

What is Computer Assisted Molecular Design (CAMD) - Computer-assisted molecular design involves all computer-assisted techniques used to discover, design and optimise compounds with desired structure and properties.

What is Computer-Assisted Molecular Modeling (CAMM) - Computer-assisted molecular modeling is the investigation of molecular structures and properties using computational chemistry and graphical visualization techniques.

What is Computer Chemistry - Computer chemistry is often used as equivalent to computational chemistry, and can also refer to the use of computers in synthesis planning.

What is a Drug: - Any lead/ligand molecule which passes all the levels of tests conducted.

What is Bioinformatics: - The mathematical, statistical and computing methods that aim to solve biological problems using DNA and amino acid sequences and related information.

Research, development, or application of computational tools and approaches for expanding the use of biological, medical, behavioral or health data, including those to acquire, store, organize, archive, analyze, or visualize such data.

What is Cheminformatics :- The mixing of those information resources [information technology and information management] to transform data into information and information into knowledge for the intended purpose of making better decisions faster in the arena of drug lead identification and optimization.

What is Computational Biology: The development and application of data-analytical and theoretical methods, mathematical modeling and computational simulation techniques to the study of biological, behavioral and social systems.

What is Hansch Analysis - Hansch analysis is the investigation of the quantitative relationship between the biological activity of a series of compounds and their physicochemical substituent or global parameters representing hydrophobic, electronic, steric and other effects using multiple regression correlation methodology.

What is a Ligand: - A chemical which binds somewhere; e.g., a "sigma ligand" is a drug which binds to sigma receptors somewhere. Ligands can be agonists or antagonists (or neither). Ligand is a soluble molecule such as a hormone or a neurotransmitter which binds to a receptor. It’s a molecule such as a hormone or growth factor that binds to a specific site on a receptor protein. An atom or group of atoms which is associated with a metal atom in a complex Ligands may be neutral or they may be ions (Complex, ion).

A Lewis base coordinated with a metal atom or ion to form a coordination complex.

Ligand can be described as a small molecule that binds to a protein or a receptor.

The molecule, ion, or a group bound to the central atom in a chelate or a coordination compound.

The molecule which binds to a protein molecule (e.g., receptor) As a ligand binds through the interaction of many weak, noncovalent bonds formed to the binding site of a protein, the tight binding of a ligand depends upon a precise fit to the surface-exposed amino acid residues on the protein.

What is a Protein: - A polymer made of any combination of 20 natural amino acids that is encoded by a gene and is the basis of biological function.

What is an Active Site: - The region on the surface of an enzyme or a protein where the substrate molecule (ligand etc) bin and the chemical reaction occurs.

What are Interaction sites: - these are the sites which are either hydrophobic, hydrogen donor or hydrogen acceptor in nature.

What is a Receptor: - specialized protein on a cell’s surface that binds to substances that affect the activities of the cell.

What is Docking: - The process of embedding a Ligand molecule into the active site of the protein.

What is De novo Drug Designing: - Solely based on a fine structure of target molecule, one whole new ligand could be constructed. This is just De novo of a ligand.

What is Structure based Drug designing: - In structure-based drug design, the three-dimensional structure of a drug target interacting with small molecules is used to guide drug discovery process.

What is a Seed Molecule: - This is the base structure of ligand molecule which are later developed by growing. Linking or by mutation depending upon the orientation of these towards the interaction site of the protein.

What is Energy Minimisation: - The degree to which geometries of the various Ligand molecules can be optimized or varied according to the need.

What are Genetic Algorithms: - A genetic algorithm (GA) is a search technique used in computer science to find approximate solutions to combinatorial optimization problems. Genetic algorithms are a particular class of evolutionary algorithms that use techniques inspired by evolutionary biology such as inheritance, mutation, natural selection, and recombination (or crossover).

Genetic algorithms are typically implemented as a computer simulation in which a population of abstract representations (called chromosomes) of candidate solutions (called individuals) to an optimization problem evolves toward better solutions. Traditionally, solutions are represented in binary as strings of 0s and 1s, but different encodings are also possible. The evolution starts from a population of completely random individuals and happens in generations. In each generation, the fitness of the whole population is evaluated, multiple individuals are stochastically selected from the current population (based on their fitness), modified (mutated or recombined) to form a new population, which becomes current in the next iteration of the algorithm.

What are Alpha Shapes: - The concept of alpha shapes formalizes the intuitive notion of "shape'' for spatial point set data, which occurs frequently in the computational sciences. An alpha shape is a concrete geometric object that is uniquely defined for a particular point set. It thus stands in sharp contrast to many common concepts in computer graphics, such as isosurfaces, which are approximate by definition and the exact form depends on the algorithm used to construct them.

Alpha shapes are generalizations of the convex hull. Given a finite point set S, and a real parameter alpha, the alpha shape of S is a polytope which is neither necessarily convex nor necessarily connected. The set of all real numbers alpha leads to a family of shapes capturing the intuitive notion of "crude'' versus "fine'' shape of a point set. For sufficiently large alpha, the alpha shape is identical to the convex hull of S. As alpha decreases, the shape shrinks and gradually develops cavities. These cavities may join to form tunnels and voids. For sufficiently small alpha, the alpha shape is empty. A related combinatorial concept is the alpha complex. Given a point set S, it consists of vertices, edges, triangles, and tetrahedral in space. For each alpha, the alpha complex is a subcomplex of the 3-dimensional Delaunay simplicial complex.

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