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Our Current Drug Offering: A non-covalent (possibly reversible) antagonist for monoamine oxidase-B (MAO-B) involved in L-dopamine regulation and homeostasis in the brain. MAO-B is an extremely important drug target for Parkinson's Disease patients and global sales are increasing as Parkinsons becomes more prevalent, particularly in aging populations.
Design Approach: Using an iterative fragment-based strategy, we designed and optimized a novel small molecule for binding into the MAO-B catalytic domain. We then compared its docking behavior (binding energies and dissociation constants) to that of known experimental and FDA-approved MAO-B inhibitors. Molecular dynamics simulations in physiological saline (0.9wt% NaCl, pH 7.4) at 310oK indicated the drug-receptor complex was stable over extended nanosecond time scales. ADMET profiling revealed comparable in-vivo behavior to known MAO-B inhibitors.
We consider this novel MAO-B inhibitor to be a highly promising "hit" suitable for followup deep similarity searching and transitioning to laboratory evaluation...

for more details or questions
The drug performance metrics are summarized in this 1-page prospectus report:
NOTE:  The drug structure is not disclosed in the prospectus, only comparative performance results. The drug strucure and all raw supporting design data will be exclusively released to the buyer following confirmation of payment recieved.

What our clients receive in confidence when they purchase our drug design IP...
  1. Fully executed exclusive sales agreement descibing product IP, conveyance method, price/terms, payment method, non-disclosure conditions, etc.
  2. Complete drug prospectus descibing in-silico drug performance compared to experimental or FDA-approved drugs that compete for the same receptor. The prospectus provides a summary of drug docking results, drug-target complex stability (by MD simulations) and ADMET profilimg.
  3. Drug molecular structure including electronic properties, tautomers, chirals, etc.
  4. All supporting raw data used to generate the performance prospectus, including MD trajectories in GROMACS XTC, AMBER MDCrd, Yasara SIM, or PDB format.
  5. Description of non-proprietary methods and strategies employed to generate the IP.
  6. Up to 16 hours of consulting services provided at 50% of our normal rate in support of IP transitioning, including further target optimization/refinement, similarity searching, etc. 
  7. Additional unlimited consulting services at our normal affordable rate for further computational studies, such as extended MD simulations, deep similarity searching, VLS, etc.