Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds.

Web-based molecular processing tools installed on corporate Intranets bring easy to use cheminformatics and molecular modeling capabilities directly to the desks of synthetic chemists, giving them comfortable access to data and their visualization and analysis, considerably improving efficiency of the drug design and development process. User-friendly tools that use a standard Web browser as an interface allow users access to a broad range of expert molecular processing tools and techniques, without the need for extensive expertise in their use.

Web-based cheminformatics tools deployed via corporate Intranets

Easy to use, interactive, and platform-independent WWW-based tools are ideal for development of chemical applications. By using the newly emerging Web technologies such as Java applets and sophisticated scripting, it is possible to deliver powerful molecular processing capabilities directly to the desk of synthetic organic chemists. In Novartis Crop Protection in Basel, a Web-based molecular modelling system has been in use since 1995. In this article two new modules of this system are presented: a program for interactive calculation of important hydrophobic, electronic, and steric properties of organic substituents, and a module for substituent similarity searches enabling the identification of bioisosteric functional groups. Various possible applications of calculated substituent parameters are also discussed, including automatic design of molecules with the desired properties and creation of targeted virtual combinatorial libraries.

World Wide Web-based system for the calculation of substituent parameters and substituent similarity searches

Compositions are administered to block IgE binding to receptors and ultimately displace native IgE from mast cells and related cell types, to prevent the activation of these cells during an allergic response. The compositions consist of a pharmaceutically acceptable carrier for systemic or local administration and an amount of compound binding specifically to the FceRI IgE binding sites, and more preferably, FceRI and FceRII IgE binding sites, to prevent activation and degranulation of mast cells in response to exposure to allergens. The compounds can consist of IgE molecules and fragments and modifications thereof, such as IgE fragments, humanized or single chain IgE antibodies or fragments thereof, IgE with a modified Fab, non-crosslinkable IgE, or peptidomimetics which bind to the same site on the receptor as the IgE, jointly referred to herein as “IgE fragments” unless otherwise stated.

Methods to block IGE binding to cell surface receptors of mast cells

Molecular modeling is becoming ever more important in the fields of protein engineering and drug design. X-ray diffraction and nuclear magnetic resonance techniques are improving rapidly, but nevertheless it is unlikely that the three-dimensional structures of all molecules of interest will be elucidated in the foreseeable future. Another line of work is drug design. Drug design is a creative act of the same magnitude as composing, sculpting or writing. The results can touch the lives of millions, but the creator is rarely one scientist and the rewards are distributed differently in the arts than in the sciences. The aim of this review is to give an outline of studies in the field of medicinal chemistry in which molecular modeling has helped in the discovery process of new drugs. The emphasis will be on lead generation and optimization.

Molecular modelling: a new scaffold for drug design

The World Wide Web as a graphical user interface to program macros for molecular graphics, molecular modeling, and structure-based drug design.

Handle everyday research tasks with reliable, citation-backed results

Your personal Research Agent to handle research tasks with citation-backed results

Popular Tasks used by Researchers

How can I help with your research?

Meet SciSpace

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

Ryan Smith

Author Tools

Chat about Author

Papers

The World Wide Web as a graphical user interface to program macros for molecular graphics, molecular modeling, and structure-based drug design.