Bringing together real-world DEL and med-chem data generation, informatics, computational chemistry, and advanced machine learning in a single platform to accelerate small-molecule drug discovery.

Responsible for the overarching development and roadmap of LiveDesign, Schrödinger's Enterprise Informatics platform, encompassing large-scale cheminformatics, data management, and computational modeling delivery systems geared towards molecular design for drug and materials development. Including oversight into global business arrangements, customized solutions and deployments for cross-site collaboration, Enterprise support, global marketing and sales strategy development. Driving the design and integration of data systems for in-house drug discovery programs, with focus on computational biology, target validation, and structural biology.

* Developed partnerships around third party integrations, leveraging the unique scientific offerings of CCDC to facilitate scientific development by exposure through third party platforms: design, business development, marketing, roadmap development, helping steer internal technological development around integrations.* Provided scientific support, developed customized training, and managed accounts for multiple major pharma customers, centered around the CCDC suite for drug discovery.* Enabled sales: process and strategy development, lead follow-up, demos, asset creation geared towards the biotechnology/pharma industry.*Coordinated logistical operations around user group meetings, marketing, user engagement. Internal consulting roles geared around process development, portfolio modernization and engagement of the biotechnology community. This included an active role in two steering groups: the Technology Steering Group (improving usability, driving technology based decisions for software/development/internal tools), and the Industrial Engagement Group (centralizing and making information around industrial customers more accessible to developers, establishment of processes for training/supporting/engaging with pharma clients).

* Extensive support of LiveDesign and Seurat in multiple virtual environments, including data architecture, integrations of underlying data sources, deployment and customization.* Internal UX centered consulting on data capture and data management based portfolio* Consulting projects for region pharma, including: - Chemistry cartridge regression testing, analysis and deployment. - Project scoping for enterprise level sample management and requisition. - Administration, support, and testing of chemistry plugins for SharePoint farms.* Market analysis and user profiling, marketing support, website development consulting.

Prime responsibility in the Informatics Services sector, as head of US based projects, with frequent client base in Europe:* Design of creative solutions for consultancy: workflows, customization of ChemAxon tools (customized development, collaborative design), database design, scripting of data-access platform for user-specific needs, integration with third party tools, migration of large scale systems..* Project management: ranging from multi-year relationship management, business relations, requirements / specification design, management and liaison between customers and development to short term projects. Providing a scientific and managerial layer in an Agile environment.* Remote and on-site training: customized multi-day training courses for various products / packages ranging from entry-level end-users to developer / software architecture focus.Business Analyst for novel product development and market analysis / research, software design recommendations for intuitive usability / UX of various products.Member of Executive Steering Committee, whose responsibilities included making high-level decisions for the business line of ChemAxon (Sales, Marketing, Consulting, Application Science).

ZINC Database development: automation of processes, transition to an Oracle / ChemAxon backbone. Server and program development. Establishment, administration and deployment of large-scale cheminformatic database system. Contract based at ~0.1FTE

Development, design, deployment, and maintenance of ChemAxon/Oracle database, incorporating families of compounds for glutamate-based targets across several research groups for chemoinformatic analysis. Integrating system to manage chemicals, reagents, spectroscopic data for large scale use.• IT/DBA for server infrastructure development and support.• Computational chemistry problem du jour: training on software, documentation writing,assistance with user’s projects (docking, homology modeling, library generation, etc).

Development of antibiotics from natural product scaffolds:• Development and implementation of MIC99 assays for BSL1 and BSL2 microorganisms(gram-positive and negative including MRSA).• Gene amplification (DNA/RNA extraction, PCR primer design, PCR amplification, sequenceanalysis) and RNA microarray analysis in determining resistance mutation and ramifications in target biding.

Successfully led the computational effort to design ligands of high potency and species selectivity utilizing various flexible docking methods. Ligands were synthesized and found to have the desired high potency with selectivity, and killed the target parasite within host cells.• Developed new understanding of protein structure-function relationships within DHFR for inhibition. • Investigated ligand ranking ability within various model types, involving comparative analysis of homology model creation methodologies. Created new scoring systems for accurately ranking ligand docking abilities and determining useful models a priori. • Network administration and technical support of Linux/Windows/Mac computers within the research group.

Medicinal chemistry studies of the Serotonin and Norepinephrine Reuptake Transporters:• Creation and comparative analysis of selective serotonin reuptake inhibitor (SSRI),norepinephrine reuptake inhibitor (NRI), and dual serotonin/norepinephrine reuptake inhibitor (SNRI) pharmacophores for selective ligand design of therapeutic agents and PET ligands. Developed new leads with pharmacologically demonstrated desired properties.• QSAR/CoMFA model design and implementation for ligand refinement based on libraries of known inhibitors.• Extrapolation of structural definitions for selectivity.• Trained users of the facility in Unix environments and modeling software, worked on acollaborative basis with visiting researchers.