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Chemical
Database Management - Web Server - Structure Drawing - Diversity -
Clustering - SDF, MOL, ISIS files - Tautomer Search
Predict LogP, Solubility, Pk, ADMET - HTS and combinatorial
chemistry - NMR, MASS, and IR Spectra Management - Reaction Modeling
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ChemDB Modules:
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MOLPRO Package:
Prediction of logP, logD, Solubility, pKa
- SLIPPER: LogP, LogD, LogSw, FA
- MOLDIVS: Diversity and Similarity
- HYBOT-PLUS: H-bond Thermodynamics
- DISCON: pK Prediction
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 Physical Property Prediction - logP, logD, Solubility, pKa
The following prediction features are included in the
ChemDBsoft MOLPRO package.
logP
- logP is the octanol-water partition coefficient
- It indicates whether a neutral molecule will prefer an aqueous or orgainic
phase
- The software's internal database contains values for >12,000 structures
- logD is the octanol-water distribution coefficient
- It is a combination of pKa and logP
- It produces an apparent partition coefficient for any pH value
- The overall value can be broken down into a per species contribution
- Determine the aqueous solubility of organic compounds for pH values from 0
to 14
- The software's internal database contains values for >2000 structures
- Useful in applications requiring purification by recrystallisation or in
biomedical uptake
- Important for studies of pharmaceutical oral absorption and toxicity of
chemical compounds
- pKa is the acid-base ionisation constant
- It indicates whether a molecule or ion is likely to keep a proton at its
ionisation centre(s)
- It is available for a wide range of organic compounds
- The software's internal database contains values for >16,000 structures
Drug-Like Compounds News
Ono Enters into a New Fragment-Based Drug Discovery Agreement with Evotec
- Hamburg, Germany | Oxford, UK - Evotec AG (Frankfurt Stock Exchange: EVT) announced today that the Company and Ono Pharmaceutical Co., Ltd. (Osaka, Japan) signed a new drug discovery agreement targeting a protease chosen by Ono.
The collaboration applies Evotec’s proprietary fragment-based drug discovery platform, EVOlutionTM to identify novel, small molecular weight compounds active against a [...]
Spermatech Selects Evotec as Partner for High-Throughput Screening and Lead Discovery
- Hamburg, Germany | Oxford, UK | Oslo, Norway - Evotec AG (Frankfurt Stock Exchange: EVT) announced today that Spermatech A/S has chosen them as a partner to identify small molecule therapeutics for their pharmaceutical discovery project.
Through the study of the physiology of sperm motility, more specifically of “rapid swimmers” that cause fertilisation, Spermatech have identified [...]
Promega and Multispan to pool efforts for drug screening
- Madison, Wis. - Promega Corp., a provider of life science solutions, has formed an agreement with San Francisco-based Multispan Inc. to co-develop tools for the drug-related screening of protein receptors.
The agreement will team Promega’s line of bioluminescent technologies with Multispan’s line of G-protein coupled receptors (GPCRs) to increase the efficiency of testing for drugs that [...]
Research could open door for rare neurological disorder
- An unexpected finding turned out to be a clue leading researchers at Washington University School of Medicine in St. Louis to propose a new treatment approach for Niemann-Pick disease, a rare, deadly neurodegenerative disorder. To overcome the genetic defect in Niemann-Pick disease, the researchers suggest that chemical compounds could potentially “chaperone” mutant protein molecules through [...]
Arena Pharmaceuticals Initiates Second and Third Pivotal Trials Evaluating Lorcaserin for the Treatment of Obesity
- Patients with FDA-defined Valvulopathy Permitted to Enroll in 2nd and 3rd Pivotal Trials - Echocardiogram Screening Requirement Eliminated
SAN DIEGO, Dec. 13 /PRNewswire-FirstCall/ — Arena Pharmaceuticals, Inc. today announced the initiation of patient screening in the second and third Phase 3 pivotal trials evaluating the efficacy and safety of its lead drug candidate, lorcaserin hydrochloride, for [...]
Theravance Announces Initiation of Phase 1 Clinical Study with Investigational Medicine for Respiratory Disease
- Theravance, Inc. (NASDAQ: THRX) today announced that GlaxoSmithKline plc (GSK) initiated subject screening in a Phase 1 clinical study designed to assess the safety, tolerability, and pharmacokinetics of an investigational, inhaled bronchodilator, GSK1160724, for the treatment of chronic obstructive pulmonary disease (COPD). The compound was discovered by Theravance and is being developed by GSK [...]
Graffinity Announces Multitarget Drug Discovery Research Collaboration With Pfizer
- Heidelberg, Germany, November 29, 2007 /b3c newswire/ — Graffinity Pharmaceuticals GmbH announced today that it has entered into its second drug discovery collaboration with Pfizer, Inc. Through the collaboration, Graffinity will provide Pfizer with access to its proprietary, fragment-based screening technology for use in screening Pfizer drug targets. The agreement [...]
Mercury Therapeutics, Inc.: Breakthrough for Patients With Type-2 Diabetes Significant Progress Made in Small Molecule AMPK Activator Development Program
- WOBURN, Massachusetts, November 26 /PRNewswire/ — Mercury Therapeutics, Inc. (MTI) has developed a novel lead generation platform to identify small molecule activators of protein kinases involved in the regulation of energy metabolism. The technology employed is in an interrelated series of in-vitro and cell-based protein kinase and cell metabolism assays that [...]
Magellan BioScience Group, Inc. and the University of Medicine and Dentistry of New Jersey enter into anti-Leukemia Drug Discovery Collaboration
- Tampa, FL – Magellan BioScience Group, Inc. (Magellan), a pioneer in innovative drug discovery and development from marine microbial sources, and the University of Medicine and Dentistry of New Jersey (UMDNJ) announced today that they have entered into an anti-leukemia drug discovery collaboration. Magellan will team with UMDNJ scientist Dr. Scott Kachlany.
This collaboration will bring [...]
Bio-IT Briefs
- November 01, 2007 | Ambit Biosciences announced a second expansion of its collaboration with Bristol-Myers Squibb (BMS) for the discovery and development of novel kinase inhibitors. As part of this expansion, Ambit will screen BMS’s kinase-focused library using Ambit’s proprietary KinomeScan technology. KinomeScan is a high-throughput method for screening small molecule libraries against a large [...]
         
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