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Computer Aided Drug Design

    
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Questex  Questex Media Group
Advanced Chemistry Development (ACD/Labs)  ACD/Labs develops enterprise solutions and desktop software for R&D. We provide vendor neutral analytical data processing and prediction, knowledge management, interactive reporting, chemical naming, and...
 
ACD/IXCR Intelligent Compound Recognition using component detection software and spectral matching capabilities.
 
ACD/Labs Percepta Profilers Profilers in the Percepta platform are tools that allow you to rapidly profile and screen compounds using our high quality predictive models for...
 
Van Drie Research LLC  We work with chemistry-oriented drug discovery researchers to assist them in Lead-optimization – identifying ways to modify an existing series of molecules to improve potency, improve pharmacokinetic properties, or...
Boston De Novo Design   Regine Bohacek received her PhD in physical chemistry from Rutgers University. She received a post-doctoral fellowship from Ciba-Geigy in Summit, NJ. Subsequently she became a permanent member of the computational...
 
AlleGrow AlleGrow is a de novo design computer program. It is a second generation program based loosely on GrowMol (Bohacek and McMartin, JACS) The goal of...
Chemical Computing Group Inc.  CCG strives to provide state of the art applications in Drug Discovery to Pharmaceutical, Biotech and Academic researchers. It is through interaction and collaboration with our customers that we are able to deliver unique...
Molecular Knowledge Systems, Inc.  We are experts at understanding how molecular structure and composition determine the physical properties of chemicals and at how physical properties can be manipulated to design improved chemical products. We disseminate...
 
Cranium Cranium is a physical property estimation software package capable of predicting values for more than 30 physical properties. Estimates are generated for...
Vlife  VLife offers a full spectrum of products for computer aided molecule discovery. Continuous innovation at VLife ensures that VLife products enable new discovery approaches, provide critical decision support, reduce...
 
VLifeMDS VLifeMDS is an integrated platform for Computer Aided Drug Design (CADD) and molecule discovery available for both Windows® and Linux platforms. This...
Gelest Inc.  Gelest, Inc., headquartered in Morrisville, PA, USA, was founded in 1990 to serve the advanced technology applications markets and is recognized worldwide as an innovator, manufacturer and supplier of Organo-Silicon and...
 
4-Allylanisole 4-Allylanisole 
 
ACETAMIDOPROPYLTRIMETHOXYSILANE ACETAMIDOPROPYLTRIMETHOXYSILANE
 
Decision Informatics, Ltd.  Decision Informatics is a custom research and consulting firm dedicated to helping Life Science organizations leverage data for effective decision making. Our highly motivated, creative, and versatile scientists have...
 
Drug Design We guide teams to fully leverage information to prepare compounds with a reasonable probability for acceptable pharmacokinetics and help leverage all data...
 
Technical Expert for Intellectual Property Issues We provide services of technical expertise in the patent arena.  Our experience in drug design encompasses a broad range of issues including potency...
Argenta Discovery  Argenta Discovery Limited was founded on 2 August 2000 as a spin-out from Aventis’ UK Research Centre. On 7 October 2004, Argenta merged with another UK biotechnology company, Etiologics Limited, which itself commenced...
 
Assay development and screening Argenta undertakes entire discovery programmes for our clients, from target to candidate, integrating chemistry, physical sciences, CADD, biology and ADMET
 
CADD Its medicinal chemists are used to working closely with colleagues in Argenta's computer-aided drug design (CADD) group. In addition to face-to-face...
 
Kayungu Chemotherapeutics LTD  We are capable of structure-based drug design, hit identification via virtual high screening throughput using docking or 3D and 4D QSAR, lead optimization and chemical synthesis
SimulationsPlus  Simulations Plus, Inc. is the leading developer of Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) neural net and simulation software for the pharmaceutical and biotechnology industries today. The...
 
MedChem Studio™ MedChem Studio is an intuitive cheminformatics platform supporting lead identification and prioritization, de novo design, scaffold hopping and lead...
 
MedChem Studio™ ADMET Generating new molecular structures is commonplace. Many software programs can create huge numbers of new virtual molecules. The trick is to use what is...
SmartDraw, LLC  SmartDraw.com, Inc. provides business graphics software. Their products include SmartDraw and SmartDraw VP, which are designed for ordinary people to create business graphics, such as flowcharts, organizational charts,...
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Computer Aided Drug Design - Product Reviews

Partnering computer-aided techniques with high-throughput screening seen as the new gold standard in drug design.

Computer-aided virtual screening (VR) answers the question of how scientists working on new drug design can rapidly reduce a huge library of compounds down to a manageable size. In silico screens are faster and less expensive than high-throughput screens. “Because HTS data is not trustworthy for building predictive models, scientists are instead using the high-quality data generated by biologists within project campaigns to design models,” according to Frank Brown, VP and CSO of Accelrys. “They then rely on virtual screening to identify well-defined compound sets, often a focused library, which can be used to guide the preparation of HTS plates to screen against a particular target class.”

While VR technology is usually viewed as a way to generate a prioritized list of targets in order to eliminate the need for as many high-throughput screens, “It has also been shown that the ‘hits’ from VS [virtual screening] when compared to HTS [high-throughput screening] are often diverse and independent, suggesting that VS and HTS might be considered complementary methods,” according to R. Brenk, et al. in The Journal Bimolecular Screening. The pairing of these two technologies should act as an accelerator for the drug development industry.


Best-in-Class Computer Aided Drug Design Providers:

  • Has access to enough computing power to handle several independent variables and extremely large matrices
  • Utilizes advanced multivariate analysis tools like PCA, PLS, CPCA
  • Willing to educate customer’s staff about capabilities and limitations of CADD


Top Considerations Before Selecting Computer Aided Drug Design Provider:

Don’t be fooled by providers that guarantee a large number of hits. Success of a virtual screen is defined by the number of interesting new scaffolds found rather than by the total number of hits, since this may include many scaffolds that have been previously indentified.

Key Producers:

1. Computer-aided drug design is one of the tools employed by WuXi AppTec’s Integrated R&D Services which the company reports as being a “broad and integrated portfolio of laboratory and manufacturing services throughout the drug and medical device R&D process.” Other services offered by this global enterprise are Pharmaceutical, Biologics, Combination, Medical Device and Toxicology Services. WuXi AppTec was established in 2000 and has operations in China and the United States.

2. Argenta Discovery Limited's computer-aided drug design group works closely with its medicinal chemists to enable them to visualize the modeling results. Its specialty is integrated small molecule drug discovery services.  It can take over any or all aspects of a customer's drug discovery program, including hit identification, hit-to-lead and lead optimization. Argenta’s scientists have experience with all small molecule target classes such as GPCRs, kinases, proteases and other enzyme families, nuclear receptors, integrins and ion channels. Argenta is a UK-based fee-for-service contract research business that also offers risk-sharing deals. Argenta spun off from Aventis’ UK Research Centre in 2000 and merged with Etiologics Limited in 2004.

3. Synergix Ltd's Molecular Conceptor Learning Series is an interactive, multi-media e-learning course that covers knowledge of medicinal chemistry, drug design, cheminformatics, structural bioinformatics and molecular modeling, including computer assisted drug design. Each module, which uses interactive 3D technology, practical examples and case studies, covers a drug discovery-related topic, beginning with basic principles. The company reports that "Molecular Conceptor is currently used by more than 450 academic institutions and pharmaceutical companies worldwide." Synergix was founded in 1996 to develop educational resources for drug design, molecular modeling, cheminformatics and medicinal chemistry.

4. Novartis' Computer-Assisted Drug Discovery group in Cambridge, MA is an integral part of the Cambridge Medicinal Chemistry group, but is fully interconnected with Novartis' Global CADD community. Novartis is a multinational pharmaceutical company that is involved in publicly funded collaborative research projects as well as its internal drug research and development program. Novartis reports that in 2009 they "invested USD 7.5 billion in research and development. This is one of the highest figures in the industry relative to sales (17%)." This global company, which operates in 140 countries, was created in 1996 through the merger of Ciba-Geigy and Sandoz. Headquarters are in Basel, Switzerland.


Computer Aided Drug Design
Definition: Computer-assisted drug design uses computer software to discover new drugs. Virtual screening (VS) involves docking 3-D models of candidate ligands into a 3-D model of a protein target and then applying a scoring function to estimate the likelihood that the ligand will bind to the protein with high affinity.

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Computer Aided Drug Design Research Library

Portfolio Prioritization Case Study
Archimedes, Inc.
When a clinical trial runs over schedule, drug developers can lose over $600,000 a day in sales for smaller niche products and over $8,000,000 a day for blockbuster drugs. Prioritization can prevent these types of loses. Learn how a major pharmaceutical company identified which candidate drug, among six in the customer's clinical development pipeline, would offer the greatest long-term health ...
 
Clinical Trial Simulation
Archimedes, Inc.
A large pharmaceutical company was in the process of designing a Phase III clinical trial for a diabetic agent. In the trial design phase, they needed to develop a strategy to maximize the probability that the population they enrolled would experience enough MACEs to ensure that the company had appropriately powered the trial.
 
Cost Effectiveness Analysis
Archimedes, Inc.
In 2002 some physicians at Kaiser Permanente came up with an idea: What if KP members with diabetes or CAD were systematically given a bundle of drugs consisting of aspirin, lovastatin (a cholesterol drug) and lisinopril (a blood pressure drug) – called “A-L-L”? Their clinical intuition told them that it should have an important effect on complications, but there was no direct evidence of ...
 
Policy Impact Case Study
Archimedes, Inc.
The Preventive Health Partnership, a collaboration between the ACS, AHA, and ADA, wanted to identify which individual single or combined health care prevention activities, when implemented throughout adulthood, will lead to improvements in health, quality of life, and medical costs for patients who enter Medicare during the years spanning 2009-2033.
 
NHANES Population Summary Report
Archimedes, Inc.
A free 300 page report that summarizes population-level data on key biomarkers and demographics from NHANES (National Health and Nutrition Examination Survey) 2005-2008. The report is broken into three sections: 1. A summary of rates of missing values for individual variables and common missing data patterns. 2. Univariate analysis - This section characterizes the population distribution ...
 

Computer Aided Drug Design Video

ARCHeS Innovator Archimedes, Inc. ARCHeS Innovator is the first in a series of applications that will give researchers and decision makers ever-increasing access to the Archimedes Model ...
 
The Future of Clinical Trials Archimedes, Inc. Have you ever wanted to run trials for 10 years, 20 years or 60 years? Or run huge trials with hundreds of thousands or even millions of people?\n\nMath ...
 
Computer Aided Drug Design Advanced Chemistry Development (ACD/Labs) Information

Computer Aided Drug Design News

Computer Aided Drug Design ATS Labs Information
Computer Aided Drug Design EMD Millipore Bioscience Company
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