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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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- Synthesis Planning
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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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Chemistry Software - synthesis
planning, logP
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www.bioscreening.com
- drug discovery portal - compound
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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
Plexxikon Receives Key Patents on Novel Compounds for Multiple Programs
- BERKELEY, Calif.–(BUSINESS WIRE)–Plexxikon Inc. today announced the issuance of key composition-of-matter patents covering novel compounds discovered through the company’s Scaffold-Based Drug Discovery™ platform. Plexxikon’s pipeline of preclinical and clinical stage product opportunities currently span [...]
Thermo Fisher Scientific Accelerates Drug Discovery Process With New Maybridge Quick2Lead™ Compound Kits
- Thermo Fisher Scientific, the world leader in serving science, announced recently that it has introduced a novel tool to accelerate hit-to-lead programmes in the drug discovery process. Its Maybridge Quick2Lead™ Compound Kits are designed to save time and money by enabling rapid compound library synthesis around bioactive “hits” emerging from screening assays. The kits are [...]
Plexxikon Receives Key Patents on Novel Compounds for Multiple Programs
- BERKELEY, Calif.–(BUSINESS WIRE)–Plexxikon Inc. today announced the issuance of key composition-of-matter patents covering novel compounds discovered through the company’s Scaffold-Based Drug Discovery™ platform. Plexxikon’s pipeline of preclinical and clinical stage product opportunities currently span [...]
European Molecular Biology Laboratory (EMBL) Signs Agreement to License Themis and Surflex-Dock Technologies from Tripos
- ST. LOUIS, Mo.–(BUSINESS WIRE)–Tripos™, a leading provider of drug discovery informatics products and services, today announced an agreement with the European Molecular Biology Laboratory (EMBL), Europe’s leading research institution for molecular biology, to license [...]
ZINC Database - emolecule repository
- What is ZINC? It is a free database of millions of commercially-available compounds for virtual screening in ready-to-dock format.
Why is it needed? Compounds that are available today can become unavailable in six months because of unavailability of the underlying reagents. For most vendors, the list of available compounds is significantly smaller than the list of [...]
IPR story 12- Patenting a mere idea
Virtual Screening Gives Drug Design a Boost
- San Diego, CA (OBBeC) – Researchers at the University of California, San Diego, developed a unique computational approach to identify key compounds that could lead to new drugs to combat African sleeping sickness — a disease spread by the biting tsetse fly and caused by the parasite Trypanosoma brucei.
Around 150,000 people per year get African [...]
WuXi PharmaTech Inks New Three-year Deal with Pfizer
- WuXi PharmaTech (NYSE: WX) has signed a new three-year CRO deal with Pfizer (NYSE: PFE) to collaborate on in vitro ADME (Absorption, Distribution, Metabolism and Excretion) services. Although WuXi has already been providing the services to Pfizer, WuXi said the new agreement “strengthens an already productive relationship.” WuXi also provides Pfizer with synthetic chemistry, parallel [...]
TimTec and Collaborative Drug Discovery Team Up to Provide Chemically Searchable Natural Products and Derivatives Available to the Scientific Community
- TimTec LLC., the international distributor of synthetic organic and natural compounds, and Collaborative Drug Discovery, Inc. (CDD), the community based research information management enterprise, announced today that the CDD web-based software now hosts TimTec’s Natural Product Library and Natural Derivatives Library. The TimTec natural product and derivative compounds are now available as a structure searchable [...]
TOCRIS SIGNS EXCLUSIVE DEAL TO SUPPLY GEFITINIB
- September 4th, 2008 - Tocris Bioscience announced today the signing of an exclusive deal with AstraZeneca to supply Gefitinib (also known as Iressa and ZD1839) to preclinical researchers working on the mechanisms underlying cancer development. For the first time, scientists will be able to buy authentic, fully licensed, non-formulated Gefitinib as an off-the shelf product [...]
         
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