Garcia-Sosa, Alfonso T.; Maran, Uko published an article about the compound: 1-Methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine( cas:118430-78-7,SMILESS:NC1=CC(C2=CC=CS2)=NN1C ).Reference of 1-Methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:118430-78-7) through the article.
A delicate balance exists between a drug mol.’s toxicity and its activity. Indeed, efficacy, toxicity, and side effect problems are a common cause for the termination of drug candidate compounds and development projects. To address this, an antitarget interaction profile is built and combined with virtual screening and cross docking for new inhibitors of HIV-1 integrase, in order to consider possible off-target interactions as early as possible in a drug or hit discovery program. New ranking techniques using triangular numbers improve ranking information on the compounds and recovery of known inhibitors into the top compounds using different docking programs. This improved ranking arises from using consensus of ranks between docking programs and ligand efficiencies to derive a new rank, instead of using absolute score values, or average of ranks. The triangular number rerank also allowed the objective combination of results from several protein targets or screen conditions and several programs. Triangular number reranking conserves more information than other reranking methods such as average of scores or averages of ranks. In addition, the use of triangular numbers for reranking makes possible the use of thresholds with a justified leeway based on the number of available known inhibitors, so that the majority of the compounds above the threshold in ranks compare to the compounds that have known exptl. determined biol. activity. The battery of anti- or off-targets can be tailored to specific mol. or drug design challenges. In silico filters can thus be deployed in successive stages, for prefiltering, activity profiling, and for further anal. and triaging of libraries of compounds
There is still a lot of research devoted to this compound(SMILES：NC1=CC(C2=CC=CS2)=NN1C)Reference of 1-Methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine, and with the development of science, more effects of this compound(118430-78-7) can be discovered.
Reference:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem