Calcium apatite deposition disease (CADD) is a common entity characterized by deposition of calcium apatite crystals within and around connective tissues, usually in a periarticular location. CADD most frequently involves the rotator cuff. However, it can theoretically occur in almost any location in the musculoskeletal system, and many different locations of CADD have been described. When CADD...

Control of plant diseases is largely dependent on use of agrochemicals. However, there are widening gaps between our knowledge on plant diseases gained from genetic/mechanistic studies and rapid translation of the knowledge into target-oriented development of effective agrochemicals. Here we propose that the time is ripe for computer-aided drug discovery/design (CADD) in molecular plant patholo...

Modifying lignin composition and structure is a key strategy to increase plant cell wall digestibility for biofuel production. Disruption of the genes encoding both cinnamyl alcohol dehydrogenases (CADs), including CADC and CADD, in Arabidopsis thaliana results in the atypical incorporation of hydroxycinnamaldehydes into lignin. Another strategy to change lignin composition is downregulation or...

4. ROC and PPV results for the feature forward analysis with the control set of features compared with the control set combined with EMAS features .. Introduction On October 5, 1981, Fortune magazine published a cover article entitled the " Next Industrial Revolution: Designing Drugs by Computer at Merck " [1]. Some have credited this as being the start of intense interest in the potential for ...

A fundamentally new formal framework for structural representation of organic compounds based on the rst \true" (general) formalism for structural object representation recently proposed by us|evolving transformation system (ETS) model|is outlined. The applied orientation of the paper is towards the molecular design in general and computer aided drug design (CADD) in particular. Inadequacies of...

An enzyme of unknown function within the amidohydrolase superfamily was discovered to catalyze the hydrolysis of the universal second messenger, cyclic-3',5'-adenosine monophosphate (cAMP). The enzyme, which we have named CadD, is encoded by the human pathogenic bacterium Leptospira interrogans. Although CadD is annotated as an adenosine deaminase, the protein specifically deaminates cAMP to cy...

Next-generation sequencing in clinical diagnostics is providing valuable genomic variant data, which can be used to support healthcare decisions. In silico tools to predict pathogenicity are crucial to assess such variants and we have evaluated a new tool, Combined Annotation Dependent Depletion (CADD), and its classification of gene variants in Lynch syndrome by using a set of 2,210 DNA mismat...

In recent years, deep learning (DL) has led to new scientific developments with immediate implications for computer-aided drug design (CADD). These include advances in both small molecular and macromolecular modeling, as highlighted herein. Going forward, these also challenge CADD different ways require further progress fully realize their potential discovery. For CADD, are exciting times at th...

The final step in heme utilization and iron acquisition in many pathogens is the oxidative cleavage of heme by heme oxygenase (HO), yielding iron, biliverdin, and carbon monoxide. Thus, the essential requirement for iron suggests that HO may provide a potential therapeutic target for antimicrobial drug development. Computer-aided drug design (CADD) combined with experimental assays identified s...

Computer-assisted molecular design (CAMD) also called Computer-assisted drug design (CADD) represents more recent applications of computers as tools in the drug design process. The proteome is the entire protein complement expressed by a genome, and proteomics is the study of the proteome. Proteomics is a research field that involves large scale identification, characterization and quantitation...