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This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
Predictive toxicology is concerned with the development of models that are able to predict the toxicity of chemicals. A reliable prediction of toxic effects of chemicals in living systems is highly desirable i...
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
This article is part of a Supplement: Volume 5 Supplement 1
The Pubchem Database is a large-scale resource for chemical information, containing millions of chemical compound activities derived by high-throughput screening (HTS). The ability to extract characteristic su...
The InChI algorithms are written in C++ and not available as Java library. Integration into software written in Java therefore requires a bridge between C and Java libraries, provided by the Java Native Interf...
An increasing number of researchers are focused on strategies for developing inhibitors of Mycobacterium tuberculosis (Mtb) as tuberculosis (TB) drugs.
The identification of small molecules from mass spectrometry (MS) data remains a major challenge in the interpretation of MS data. This review covers the computational aspects of identifying small molecules, from...
Natural products are considered a rich source of new chemical structures that may lead to the therapeutic agents in all major disease areas. About 50% of the drugs introduced in the market in the last 20 years...
While chemical databases can be queried using the InChI string and InChIKey (IK) the latter was designed for open-web searching. It is becoming increasingly effective for this since more sources enhance crawli...
One of the main topics in the development of quantitative structure-property relationship (QSPR) predictive models is the identification of the subset of variables that represent the structure of a molecule an...
Solvation free energy is a fundamental thermodynamic quantity that should be determined to estimate various physicochemical properties of a molecule and the desolvation cost for its binding to macromolecular r...
Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard has become the international, worldwide standard for defined chemical structures. This article will describe the ext...
This article is an attempt to construct a chemical datument as a means of presenting insights into chemical phenomena in a scientific journal. An exploration of the interactions present in a small fragment of ...
In order to better understand the structural features of natural compounds from traditional Chinese medicines, the scaffold architectures of drug-like compounds in MACCS-II Drug Data Report (MDDR), non-drug-li...
The Online Chemical Modeling Environment (OCHEM, http://ochem.eu) is a web-based platform that provides tools for automation of typical steps necessary to create a...
UniChem is a freely available compound identifier mapping service on the internet, designed to optimize the efficiency with which structure-based hyperlinks may be built and maintained between chemistry-based ...
Mycobacterium tuberculosis encodes 11 putative serine-threonine proteins Kinases (STPK) which regulates transcription, cell development and interaction with the host cells. From the 11 STPKs three kinases name...
PubChem is a free and publicly available resource containing substance descriptions and their associated biological activity information. PubChem3D is an extension to PubChem containing computationally-derived...
Classification of chemical compounds into compound classes by using structure derived descriptors is a well-established method to aid the evaluation and abstraction of compound properties in chemical compound ...
InChIKey is a 27-character compacted (hashed) version of InChI which is intended for Internet and database searching/indexing and is based on an SHA-256 hash of the InChI character string. The first block of I...
Although programming in a type-safe and referentially transparent style offers several advantages over working with mutable data structures and side effects, this style of programming has not seen much use in ...
Although many consensus clustering methods have been successfully used for combining multiple classifiers in many areas such as machine learning, applied statistics, pattern recognition and bioinformatics, few...
Correctness of structures and associated metadata within public and commercial chemical databases greatly impacts drug discovery research activities such as quantitative structure–property relationships modell...
Exchange of chemical structures between practicing chemists is essential to chemical communication. The International Chemical Identifier (InChI) provides a means for lossless communication of structures witho...
The International Chemical Identifier (InChI) has had a dramatic impact on providing a means by which to deduplicate, validate and link together chemical compounds and related information across databases. Its...
