Lead Molecular Design, S. L.

Lead Molecular Design, S.L. is a small company dedicated to the research of new algorithms and application in the field of Drug Discovery. We have developed software in the field of prediction for scafold hopping (SHOP) in order to assists medicinal chemists in the design of new compounds and also MetaSite a program for the prediction of the Site of Metabolism (http://www.ncbi.nlm.nih.gov/pubmed/?term=MetaSite). Lead Molecualr Design participates in collaboration with Molecular Discovery (www.moldiscovery.com) in the development of computational solutions for computer iaded metabolite identification Mass-MetaSite and WebMetabase based on Mass Spectra interpretation. developing one of the few applciation that works with different instruments and acquisition modes. Some of our recent publications: 1. Post-acquisition analysis of untargeted accurate mass quadrupole time-of-flight MS(E) data for multiple collision-induced neutral losses and fragment ions of glutathione conjugates. Brink A, Fontaine F, Marschmann M, Steinhuber B, Cece EN, Zamora I, Pähler A. Rapid Commun Mass Spectrom. 2014 30;28(24):2695-703. 2. High-throughput, computer assisted, specific MetID. A revolution for drug discovery. Zamora I, Fontaine F, Serra B, Plasencia G. Drug Discov Today Technol. 2013 Spring;10(1):e199-205. 3. Fragment-based design for the development of N-domain-selective angiotensin-1-converting enzyme inhibitors. Douglas RG, Sharma RK, Masuyer G, Lubbe L, Zamora I, Acharya KR, Chibale K, Sturrock ED. Clin Sci (Lond). 2014 Feb;126(4):305-13 4. Software automation tools for increased throughput metabolic soft-spot identification in early drug discovery. Zelesky V, Schneider R, Janiszewski J, Zamora I, Ferguson J, Troutman M. Bioanalysis. 2013 May;5(10):1165-79. 5. Update on hydrocodone metabolites in rats and dogs aided with a semi-automatic software for metabolite identification Mass-MetaSite. Li AC, Chovan JP, Yu E, Zamora I. Xenobiotica. 2013 Apr;43(4):390-8