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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
Dow AgroSciences, Dualsystems Biotech Announce Profiling Agreement
- INDIANAPOLIS & ZURICH, Mar 21, 2012 (BUSINESS WIRE) — Dow AgroSciences LLC, a wholly owned subsidiary of The Dow Chemical Company DOW -1.63% , and Dualsystems Biotech announced today, a drug profiling agreement. Under the agreement, Dualsystems Biotech will use its drug profiling platform to identify molecular targets for an undisclosed small molecule lead candidate [...]
Natural compounds derived from plants could yield hundreds of new drugs
- NYBG scientist says the plant world has “great potential” as a source of new medicines There are probably at least 500 medically useful chemicals awaiting discovery in plant species whose chemical constituents have not yet been evaluated for their potential to cure or treat disease, according to a new analysis by a New York Botanical [...]
BioFocus to Offer IMD’s Natural Product Libraries through Drug Discovery Services
- BioFocus and InterMed Discovery (IMD) inked a marketing collaboration that will allow BioFocus to offer IMD’s natural product screening libraries through its drug discovery services. IMD will in addition provide follow-on services to BioFocus. “We have been impressed with the scale of IMD’s natural product discovery capabilities, and we believe that when InterMed’s natural product [...]
TimTec Launches Division of Organic Synthesis and Medicinal Chemistry Contract Research Services
- Newark, DE, July 8, 2010 Press Release – TimTec, LLC is pleased to announce the launching of the new Division that manages Organic Synthesis and Medicinal Chemistry Contract Research Services. The emergence of the division is an evolutionarily progression for TimTecs business development. The company has been known for its expertise in organic chemistry design [...]
TimTec’s Contract Research Services
- High Quality Organic Synthesis and Medicinal Chemistry Contract Research Services at an Outstanding Value TimTec brings 15 years of expertise in organic chemistry design and supply for drug discovery closer to your supplemental bench-top requirements by launching The Organic Synthesis and Medicinal Chemistry Contract Research Services Division. TimTec scientists have a proven track record of [...]
Cellular Dynamics Announces Commercial Launch of iCell(TM) Cardiomyocytes for Drug Candidate Toxicity Screening
- Human iCell Cardiomyocytes Provide Alternative to Non-human, Tumor-derived, and Cadaveric Cellular Model Systems to Better Predict Cardiac Toxicity MADISON, Wis., Dec. 16 /PRNewswire/ — Cellular Dynamics International (CDI) today announced the commercial launch of iCell(TM) Cardiomyocytes for use in testing of new drug candidates by the pharmaceutical industry. These human heart cells are designed to [...]
Alzheimer’s Research Provides Potential Treatment for UTI
- One element links the disparate areas of research: amyloids, which are fibrous, sticky protein aggregates. Some infectious bacteria use amyloids to attach to host cells and to build biofilms, which are bacterial communities bound together in a film that helps resist antibiotics and immune attacks. Amyloids also form in the nervous system in Alzheimer’s disease, [...]
Families of Spinal Muscular Atrophy Funded Program Shows Quinazoline Compounds Give Survival Benefit in a Severe Mouse Model of SMA.
- This publication, showing data from the testing of Quinazoline derivatives in a Spinal Muscular Atrophy mouse model, has been published in Human Molecular Genetics by lead author Dr. Matthew Butchbach from the laboratory of Dr. Arthur Burghes at the Ohio State University. The generation of the Quinazoline compounds as a therapeutic drug candidate for Spinal Muscular [...]
Tapeworm Drug May Hold Promise For Colon Cancer, Future Research
- The findings about this compound, published in the Nov. 3 issue of Biochemistry journal, might prove valuable to patients and clinicians, who may benefit if there is a demonstrated boost to chemotherapy. Researchers also can use the compound to manipulate the receptor to learn more about a common cell replenishing pathway, called the Wnt pathway, [...]
Sirona Biochem Says SGLT Test Results Confirm Key ‘Breakthrough’
- Sirona Biochem Corp. (TSX-V: SBM), an emerging biotech company focused on diabetes and obesity, says results of testing its unique SGLT inhibitor molecules demonstrate a key breakthrough milestone for Sirona Biochem. Sirona Biochem CEO, Dr. Howard Verrico, said, “There are two vital steps in the early stage of drug testing: validation of concept i.e. a [...]
         
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