ADME/Tox (Absorption, Distribution, Metabolism and Excretion / Toxicity)
The set of properties related to behavior in the body that are critical to the success of a potential drug. They often cause failures in clinical trials, even where the drug has a desired therapeutic effect.

Analog
A chemical variant of a given compound.

Antagonist
A molecule that blocks the ability of a given chemical to bind to its receptor, preventing a biological response.

Atom
A particle, made up of a nucleus and one or more orbiting electrons, which is the basic unit of a chemical element.

Atomistic Simulation
Modeling methods that use the atom as their basic "building block". See also molecular modeling.

Bioinformatics
The management and analysis of data that describes genes, proteins, and DNA. These are the data types fundamental to biological and genetic research.

Bond
A chemical connection between two atoms made by the sharing of electrons.

Bioavailability
A measurement of the amount of a compound absorbed into the bloodstream.

Biotechnology
The industrial application of living organisms and/or biological techniques developed through basic research. Biotechnology products include pharmaceutical compounds (e.g. antibiotics, insulin), research materials (e.g. recombinant DNA, and techniques such as waste recycling.)

Catalysis
The process by which catalysts function.

Catalyst
A compound that changes the rate of a chemical reaction without participating in the reaction. Catalysts usually speed a reaction up or allow it to take place at a lower temperature. They are extremely important in chemical and petrochemical processes and in environmental applications.

Cheminformatics
The management and analysis of data that describes chemical compounds, for example, chemical structure and properties.

Client
The computer through which a user operates software. Calculations requiring more computer power may be transferred to a larger computer known as a server. This is known as client / server computing.

Combinatorial Chemistry
The generation of large collections, or "libraries," of molecules by synthesizing all possible combinations of a set of smaller chemical structures. Usually for automated testing (see High throughput screening).

Crystallography
The determination and characterization of the structure of crystalline materials (see crystals), typically through the use of analytical instruments. Two key types are macromolecular crystallography, which crystallizes proteins to discover their structure, and "small molecule" crystallography, which focuses on materials like drugs and pigments.

Distributed Computing
Describes the situation where computing tasks are spread over more than one connected computer. For example, the Internet, or client / server computing.

DNA (deoxyribonucleic acid)
The basic building block of life which is a molecule that encodes genetic information. DNA is typically found as a double-stranded molecule, where each strand consists of nucleotides linked in a specific order. By identifying patterns of nucleotide sequences, individual genes can be identified as can their location on a particular chromosome.

Drug discovery
The process of identifying molecules that have a therapeutic effect against a target disease.

Drug development
The process that works out how to deliver a drug, for example as a pill, spray, or patch.

Electron
A sub-atomic particle. The arrangement of electrons in atoms, molecules, and materials determines much of their chemistry. (See also Quantum Mechanical methods).

Electronic structure
The arrangement of electrons in a molecule or material. Particularly important in studying chemical reactions, where electron behavior is critical to the making and breaking of chemical bonds, and in solid state materials, such as semiconductors or heterogeneous catalysts, where electrons are shared across the atoms in the structure and their organization controls critical properties like conductivity and reactivity.

Enzyme
Complex proteins that are produced by living cells and catalyze specific biochemical reactions.

Force Field
The mathematical approximation used to calculate a molecule or material's energy in molecular mechanics.

Formulation
A product that is a mixture of other chemical components using carefully defined proportions and processes. Examples include some drugs, many foods, cosmetics, and paints.

FORTRAN
A programming language used to write many scientific applications.

Functional Genomics
The study of the roles genes play in directed different biological processes, including how they contribute to or cause disease. More simply, the study of what genes do.

Functional Proteomics
The effort to identify the effects of a particular protein.

Gene
The smallest unit of an organism that is capable of transmitting and expressing genetic information. Genes, located on chromosomes, contain "codes" or "instructions" that determine the production of proteins.

Gene Sequencing
A laboratory technique used to identify the arrangement (or sequence) of the "nucleotide" building blocks in a DNA molecule or fragment. By comparing
gene sequences, researchers can identify s that may be responsible for disease state.

Genome
All of the genetic material in the chromosomes of a particular organism.

Genomics
The effort to establish the identities, quantities, sequences and functions of all genes in an organism.

Grid Computing
Splits complex computing tasks into many small components that are run over a "grid" of networked computers, before being recombined to generate a result. This enables, for example, all of the personal computers in a company to be "added together" during their idle time to act like a single, much more powerful, computer.

G-Protein Coupled Receptor
A family of receptors involved in signal transduction.

High Throughput Screening (HTS)
Rapid in vitro screening of large numbers of compound libraries (generally 10s to 100s of thousands of compounds), using robotic screening assays.

Homology Modeling
Methods to determine the structure of a protein based on comparing proteins with similar sequences.

Human Genome Project
The international project to identify all genes in the genome for humans.

In Silico
Meaning "in silicon". A buzzword to describe research on a computer. Derived from the phrases in vitro ("in glass" - meaning test tube research) and in vivo ("in life" - meaning live animal research), which are commonly used in chemistry.

Informatics
The management and analysis of (usually scientific) data.

Inhibitors
Agents that block or suppress the activity of enzymes such as proteases.

Lead Compound
A compound that exhibits pharmacological properties which suggest its value as a starting point for drug development.

Lipophilic
Capable of combining with or dissolving in lipids.

Life sciences
The complete set of scientific disciplines focused on understanding and intervening in biological systems. Key focuses are discovery of drugs and other therapeutics, and the study of agrochemicals.

Macromolecules
Large molecules! Usually refers to the complicated molecules that are the basic units of biological systems - proteins and DNA.

Micromolar
A concentration representing one millionth of a mole.

Mole
The amount of pure substance that contains the same number of elementary entities as there are atoms in exactly 12 grams of the isoe carbon-12.

Molecular Dynamics
The computation of the motion of atoms within a molecular system using molecular mechanics. This allows the study of structure and key properties like stability, diffusion, binding between molecules, and vibration.

Molecular Informatics
The application of computational and statistical techniques to the management of molecular information. Molecular informatics is applied specifically to the management and interpretation of structural and non-structural properties of non-protein molecules through use of appropriate database and access technologies.

Molecular Mechanics
A fast and approximate method for computing the structure and behavior of molecules or materials based on a series of assumptions that greatly simplify chemistry, for example, that atoms and the bonds that connect them behave like "balls and springs". The approximations make possible the study of large and complex systems, or the very rapid study of smaller systems, not possible with more accurate quantum mechanical methods.

Molecular Modeling
The representation of molecules and materials using 3D computer graphics models. Typically shows the atoms within the material as "balls" and identifies the bonds between them. Usually accompanied by molecular mechanics methods to predict structure and behavior.

Molecule
The basic unit of any substance; consists of atoms connected by bonds.

Monte Carlo Simulation
Simulation methods that use random numbers to generate possible molecules or materials and then identify the optimal system, for example through molecular mechanics.

Nanomolar
A concentration representing one billionth of a mole.

Nanotechnology
The study of systems and devices on the molecular scale. Nanotechnology problems are very amenable to molecular modeling, and a huge growth area in global R&D.

Optimization
The process of synthesizing chemical variations, or analogs, of a lead compound, with the goal of creating those compounds with improved pharmacological properties.

Organic Molecules
Molecules containing the element carbon.

Peptide
A molecule composed of two or more amino acids. Larger peptides are generally referred to as polypeptides or proteins.

Pharmacophore
A set of characteristics common to a series of known active molecules that can be represented graphically and used to find other possible active molecules.

Platform
An underlying computer system on which software applications can run. May refer to a particular brand or type of hardware or to a software system the provides the services for other applications.

Polymer
Long-chain molecules consisting of repeating chemical units called monomers. Polymeric materials include plastics and rubber.

Polymorphism
The ability of one molecule to crystallize into more than one crystal structure. Can affect important properties like stability, color, and dosages in drugs.

Protein
A molecule composed of a long chain of amino acids. Proteins are the principal constituents of cellular material and serve as enzymes, hormones, structural elements, and antibodies.

Proteomics
The effort to establish the identities, quantities, structures and biochemical and cellular functions of all proteins in an organism.

QSARPlus
Quantitative Structure Activity Relationship. A statistical relationship, derived from experimental data, between a property of interest and key structural characteristics of the molecules in the study - like their shape.

Quantum Mechanical (QM) methods
Very accurate calculations of chemical structure and behavior based on solving the Schrödinger equation, the fundamental equation of chemistry. QM methods describe molecules and materials using electrons as their basic unit and allow property prediction, the study of reactions, and the understanding of electronic structure.

Rational Drug Design
The use of computational methods (molecular modeling, QSAR, Pharmacophores) to study small organic molecules, identifying and designing new drugs.

Reaction
The process by which two or more molecules combine and rearrange to form a new molecule or series of molecules. Reactions are the basis of most chemical processes and understanding them the essence of much of chemistry. Reactions usually involve the making and breaking of bonds, thus their accurate modeling requires quantum mechanical methods.

Receptor
A molecule within a cell or on a cell surface to which a substance (such as a hormone or a drug) selectively binds, causing a change in the activity of the cell.

Sequence
The order of bases in DNA or of amino acids in a protein. Usually, each unit in the sequence is represented by a single letter. Bioinformatics, genomics, and proteomics methods analyze these sequences, for example to try to relate them to the function of the protein or DNA.

Simulation
The use of a computer to imitate the behavior of a real system, leading to a better understanding of that system. Molecular simulation applies and combines methods and strategies like molecular modeling, molecular mechanics, QM, and mesoscale modeling to study chemical systems.

Specificity
The condition of participating in or catalyzing only one or a few chemical reactions.

Structure-Activity Relationship ("SAR")
An analysis which defines the relationship between the structure of a molecule and its ability to affect a biological system.

Target
Used in drug discovery to mean a region of a protein that is believed to be open to intervention by a drug, usually by the drug molecule binding to the target site and changing its behavior.

3D Searching - Searching within a large database of 3D chemical structures for those compounds which satisfy both the chemical and geometric requirements specified in the search query.

VC++ - a programming language, typically used to write large-scale applications, and used in VLife products.