background: antifungal drug resistance and few numbers of available drugs limit therapeutic options against fungal infections. the present study was designed to discover new antifungal drugs.   m aterials and methods: this study was carried out in two separate steps, that is, in silico lead identification and in vitro assaying of antifungal potential. a structural data file of a ternary complex...

In the current era of modern drug design & development via computer-aided design, potential role computational software tools is widely enlarged in use. Computer-based revolutionary new discovery process because these processes are fast, time, and cost-saving with more efficient pharmacological activity. Computer-Based mainly applied for drug-design gets many successes research. There plent...

in forging design the significant parameters are maximum load or energy which are required for the selection of forging press or hammer. these two parameters are varied by the other paramelers such as the geometry of die cavity, flash dimensions, shape of the work piece, friction, mechanical properties of the metal to be forged, temperature, strain rate, and number of the forging operation. the...

Conventional drug design embraces the "one gene, one drug, one disease" philosophy. Nowadays, new generation of anticancer drugs, able to inhibit more than one pathway, is believed to play a major role in contemporary anticancer drug research. In this way, polypharmacology, focusing on multi-target drugs, has emerged as a new paradigm in drug discovery. A number of recent successful drugs have ...

BACKGROUND Computer-aided drug design is still a state-of-the-art process in medicinal chemistry, and the main topics in this field have been extensively studied and well reviewed. These topics include compound databases, ligand-binding pocket prediction, protein-compound docking, virtual screening, target/off-target prediction, physical property prediction, molecular simulation and pharmacokin...

Computer-Aided Molecular Design describes a research area covering all kinds of computer applications in the design of molecules having desired properties. It is widely applied for the design of bioactive molecules like pharmaceuticals or agricultural products. From the computer scientists perspective, computer-aided molecular design contains a large variety of computational problems, often geo...

In the field of pharmaceutical sciences, the drug discovery is an interdisciplinary approach by which new potential drug candidates are discovered. Traditionally, new drug molecules were discovered through identifying the active principles from natural sources or by serendipitous discovery. But it was time consuming and expensive. As a result, in the last few years there has been a technologica...

Drug discovery is a time consuming and costly process. Recently, a trend towards the use of in silico computational chemistry and molecular modeling for computer-aided drug design has gained significant momentum. This review investigates the application of free and/or open-source software in the drug discovery process. Among the reviewed software programs are applications programmed in JAVA, Pe...

We present a comprehensive molecular simulation program package, the Peking University Drug Design System (PKUDDS), which runs on personal computers. PKUDDS has been developed mainly for computer-aided drug design using the methods of two-dimensional quantitative structure-activity relationships, three-dimensional quantitative structure-activity relationships, molecular docking, and database sc...