Advanced Chemistry Development
Encyclopedia
ACD/Labs Advanced Chemistry Development, Inc., (ACD/Labs) develops desktop and enterprise software solutions for chemical, biochemical, and pharmaceutical research and development.
, chromatographic
and related techniques for instrumental analysis
of chemical substances. Integration of analytical data with chemical structures helps capture, extract, retain, and leverage valuable research knowledge. ACD/Labs is also known for their pKa
, LogD
, other physicochemical
, as well as ADMET
property prediction, and chemical nomenclature
generation software.
In the realm of analytical and separation sciences, ACD/Labs creates tools capable of providing structure verification, or insights for chemical structure interpretation and elucidation from experimental data. In silico prediction of molecular physical properties and ADMET characteristics, provided by ACD/Labs’ prediction suites, serves as a basis for chemical and pharmaceutical product screening, discovery and development.
Commercial software
Areas of expertise
ACD/Labs’ expertise lies in multi-technique, multi-vendor processing, analysis, prediction and knowledge management of results from spectroscopicSpectroscopy
Spectroscopy is the study of the interaction between matter and radiated energy. Historically, spectroscopy originated through the study of visible light dispersed according to its wavelength, e.g., by a prism. Later the concept was expanded greatly to comprise any interaction with radiative...
, chromatographic
Chromatography
Chromatography is the collective term for a set of laboratory techniques for the separation of mixtures....
and related techniques for instrumental analysis
Instrumental chemistry
Instrumental analysis is a field of analytical chemistry that investigates analytes using scientific instruments.-Spectroscopy:Spectroscopy measures the interaction of the molecules with electromagnetic radiation...
of chemical substances. Integration of analytical data with chemical structures helps capture, extract, retain, and leverage valuable research knowledge. ACD/Labs is also known for their pKa
Acid dissociation constant
An acid dissociation constant, Ka, is a quantitative measure of the strength of an acid in solution. It is the equilibrium constant for a chemical reaction known as dissociation in the context of acid-base reactions...
, LogD
Partition coefficient
In chemistry and the pharmaceutical sciences, a partition- or distribution coefficient is the ratio of concentrations of a compound in the two phases of a mixture of two immiscible solvents at equilibrium. The terms "gas/liquid partition coefficient" and "air/water partition coefficient" are...
, other physicochemical
Physical chemistry
Physical chemistry is the study of macroscopic, atomic, subatomic, and particulate phenomena in chemical systems in terms of physical laws and concepts...
, as well as ADMET
ADME
ADME is an acronym in pharmacokinetics and pharmacology for absorption, distribution, metabolism, and excretion, and describes the disposition of a pharmaceutical compound within an organism...
property prediction, and chemical nomenclature
IUPAC nomenclature
A chemical nomenclature is a set of rules to generate systematic names for chemical compounds. The nomenclature used most frequently worldwide is the one created and developed by the International Union of Pure and Applied Chemistry ....
generation software.
In the realm of analytical and separation sciences, ACD/Labs creates tools capable of providing structure verification, or insights for chemical structure interpretation and elucidation from experimental data. In silico prediction of molecular physical properties and ADMET characteristics, provided by ACD/Labs’ prediction suites, serves as a basis for chemical and pharmaceutical product screening, discovery and development.
Products
Free to academic institutions and students- ACD/ChemSketch - Chemical structure drawing software
- ACD/NMR Processor Academic Edition
Commercial software
- ACD/Name - Nomenclature package capable of producing systematic, multi-lingual IUPACInternational Union of Pure and Applied ChemistryThe International Union of Pure and Applied Chemistry is an international federation of National Adhering Organizations that represents chemists in individual countries. It is a member of the International Council for Science . The international headquarters of IUPAC is located in Zürich,...
names, as well as names based on other popular conventions (CAS, SMILES, InChIInternational Chemical IdentifierThe IUPAC International Chemical Identifier is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web...
), based on chemical structure. - Analytical Data Handling Software Multi-vendor, multi-technique analytical data interpretation software. Nuclear Magnetic ResonanceNuclear magnetic resonanceNuclear magnetic resonance is a physical phenomenon in which magnetic nuclei in a magnetic field absorb and re-emit electromagnetic radiation...
products include 1H, 13C, 15N, 19F, and 31P spectra prediction and processing, databasing, and advanced computer-assisted structure elucidationStructural elucidationStructural elucidation is the determination of the chemical structure of chemically uncharacterised substances such as natural products. It is preceded by the extraction and isolation steps. It makes use of various chromatography techniques as well as spectrometric techniques...
. Mass SpectrometryMass spectrometryMass spectrometry is an analytical technique that measures the mass-to-charge ratio of charged particles.It is used for determining masses of particles, for determining the elemental composition of a sample or molecule, and for elucidating the chemical structures of molecules, such as peptides and...
modules allow for advanced data processing and interpretation of LC/MS and GC/MS data. Chromatography products assist user in quickly developing better separation methods. UltravioletUltravioletUltraviolet light is electromagnetic radiation with a wavelength shorter than that of visible light, but longer than X-rays, in the range 10 nm to 400 nm, and energies from 3 eV to 124 eV...
, InfraredInfraredInfrared light is electromagnetic radiation with a wavelength longer than that of visible light, measured from the nominal edge of visible red light at 0.74 micrometres , and extending conventionally to 300 µm...
, and RamanRamanIn the Indo-Iranian world Raman is:*one of the names of the Hindu God Rama*an important divinity in Zoroastrianism----Raman may refer to*Chandrasekhara Venkata Raman, Indian physicist and Nobel laureate, discoverer of Raman scattering...
data handling solutions are also offered. - Analytical and Chemical Knowledge Management – Automated interpretation, and unified storage of R&D data.
- Physicochemical & ADMET Prediction - Proprietary computational algorithms predicts physiochemical (pKa, logD, Solubility)) ADME, (Blood-Brain BarrierBlood-brain barrierThe blood–brain barrier is a separation of circulating blood and the brain extracellular fluid in the central nervous system . It occurs along all capillaries and consists of tight junctions around the capillaries that do not exist in normal circulation. Endothelial cells restrict the diffusion...
CYP 450 Regioselectivity), and Toxicity (Genotoxicity, , hERG InhibitionHERGhERG is a gene that codes for a protein known as Kv11.1 potassium ion channel...
) properties based on the chemical structure. Structure optimization module enables property-based structure design.
See also
- International Union of Pure and Applied ChemistryInternational Union of Pure and Applied ChemistryThe International Union of Pure and Applied Chemistry is an international federation of National Adhering Organizations that represents chemists in individual countries. It is a member of the International Council for Science . The international headquarters of IUPAC is located in Zürich,...
- Computer-Assisted Drug Design
- QSAR
- Structural ElucidationStructural elucidationStructural elucidation is the determination of the chemical structure of chemically uncharacterised substances such as natural products. It is preceded by the extraction and isolation steps. It makes use of various chromatography techniques as well as spectrometric techniques...
- Scientific Data Management SystemScientific data management systemA Scientific Data Management System is a specialized information system for electronic record management for most types of analytical data and documentation which ensures long-term data preservation, accessibility, and retrieval.- Further reading :...
- Analytical ChemistryAnalytical chemistryAnalytical chemistry is the study of the separation, identification, and quantification of the chemical components of natural and artificial materials. Qualitative analysis gives an indication of the identity of the chemical species in the sample and quantitative analysis determines the amount of...
- Instrumental chemistryInstrumental chemistryInstrumental analysis is a field of analytical chemistry that investigates analytes using scientific instruments.-Spectroscopy:Spectroscopy measures the interaction of the molecules with electromagnetic radiation...
External links
- ACD/Labs official site
- Comparison of pKa prediction accuracy among 9 in silico predictors.
- ACD/Chemsketch Download Page
- ACD/NMR Processor Academic Edition Download Page