The ChEMBL-og

This is something that's been bugging me for a few days now - probably just triggered by reading all the recent disclosures of NSA/GCHQ surveillance, and trust in software systems in general. The basic issue I'm thinking about is when and where is it 'right' for software to ' phone home '? This checking in with base idea is sometimes a good thing - for example if when I fire up a program, I get a little box that tells me a new version is available then that's a good thing. Or if my computer or phone is stolen, then calling in to let me know where in the world it is, is a good thing. It is probably also a good thing if you are a software vendor, and you want to ensure that your software hasn't been pirated, or run outside of the parameters for which it is properly licensed. For the latter case, it may even be a good idea to encrypt the message pinged back, to prevent l33t hax0rs suppressing license compliance mechanisms. But the privacy issues of t...

Just  catching  up on some recently published USAN statements. USAN Research Code InChIKey (Parent) Drug Class Therapeutic class Target asvasiran-sodium ALN-RSV01 n/a RNAi therapeutic n/a beclabuvir BMS-791325 ZTTKEBYSXUCBSE-VSBZUFFNSA-N synthetic small molecule therapeutic HCV NS5B polymerase benzhydrocodone ,  benzhydrocodone-hydrochloride KP-201 VPMRSLWWUXNYRY-PJCFOSJUSA-N natural product derived small molecule therapeutic Opioid receptors bradanicline ,  bradanicline-hydrochloride TC-5619 OXKRFEWMSWPKKV-GHTZIAJQSA-N synthe...

ATC code (stem): J05AB Wikipedia: Sofosbuvir ChEMBL: CHEMBL1259059 On December 6, 2013, the FDA approved sofosbuvir for the treatment of patients with chronic hepatitis C infection. Sofosbuvir is intended for use as a component in combination treatments, depending on the type of hepatitis C either alongside Ribavirin alone, or in combination with both Ribavirin and peginterferon-alpha . Earlier in 2013, the FDA had already approved Simeprevir for the treatment of this condition. Hepatitis C is an infectious disease that affects primarily the liver and is caused by the hepatitis C virus (HCV), which belongs to the family of Flaviviridae and has a positive sense single stranded RNA genome of 9,600 nucleotides . Infection is mainly by blood-to-blood contact, through sharing or reuse of syringes or unsterilized medical equipment. Initially, the infection progresses without symptoms, and only becomes apparent in the chronic stages when liver damage leads to symptom...

While the vast majority of molecules in ChEMBL are small molecules, we also have a growing collection of peptide-derived compounds, monoclonal antibodies and other biotherapeutic drugs in the database. Historically, these molecules have been represented by molfiles (for small-medium peptides) or protein sequences (for monoclonal antibodies) in the database. However, for many biotherapeutics, these formats are not sufficient to represent the complexities of the molecules. Molfiles and other chemical structure formats are impractical for large molecules, and simple protein sequences cannot adequately capture the non-natural amino acids and other modifications that are commonplace in biotherapeutic drugs. We are therefore working to adopt the HELM (Hierarchical Editing Language for Macromolecules) standard, developed by Pfizer and the Pistoia Alliance, within ChEMBL and plan to include HELM notation for all peptide-derived drugs and compounds in release 20 of the database. See ...