AI Cheminformatician

Rockville, Maryland
Dec 30, 2021
Required Education
Position Type
Full time

We are currently searching for an AI Cheminformatician to collaborate as part of a multidisciplinary team of innovative scientists using cutting-edge technologies for the development of antiviral drugs. The contractor will be responsible for developing new algorithms for the prediction of protein–ligand interactions and deep generative models and for developing and applying QSAR models and molecular modeling techniques for the virtual screening of compounds, and lead optimization efforts. Candidates should be self-motivated, driven, thorough and careful experimentalists with the ability to multitask, think independently and work in a highly creative, interactive and fast-paced environment. They also will be expected to work independently as well-trained problem solvers. This opportunity is full-time, and it is on site in Rockville, MD.  

Duties & Responsibilities
  • Develop and apply AIML-based protein structure prediction models Alpha Fold, etc. for prediction of 3D structure of virus targets
  • Develop deep docking models and methods for predicting antiviral activity of chemical compounds
  • Develop 3D generative models to design molecules within an enzyme active site that are drug-like and possess a desired pharmacological profile
  • Develop MLAI models to accelerate virtual screening compounds optimization using ab initio FEP calculations
  • Work with staff on reviewing technical reviews and evaluations of vendor software in support of informatics; contractor will not be making the final decisions regarding the reviews and evaluations
  • Work with staff on writing grant applications for various types of projects within DPI
  • Work with staff on writing formal research plans for various types of projects within DPI
  • Work with staff on project management tasks for various types of projects within DPI
  • Author scientific publications on informatics-driven support of probe development projects





  • Excellent analytical, organizational and time management skills
  • Strong communications skills, both oral and written
  • Experience with machine learning tools, such as Scikit.learn, Keras, Pytorch, Tensorflow, etc.
  • Minimum Education: Ph.D. in Computer Science, Computational Chemistry, Computational Biology or a related discipline preferred.
  • Experience supporting drug discovery informatics with skills such as hit identification and lead optimization, molecular dynamics simulations, ligand- and structure-based drug discovery, scientific programming, and cheminformatics
  • At least 5 years of specialized experience



Due to our contractual requirements and federal orders, including an Executive Order from the White House and an emergency regulation from the Centers for Medicare & Medicaid Services (CMS), the position for which you are applying requires that you provide proof of your vaccination status. If you are unable to receive the COVID-19 vaccine for medical reasons or because of a sincerely held religious belief, you may request an exemption from the vaccination requirement which shall be reviewed after the submission of requested documentation. If an accommodation is granted, the conditions may include weekly testing and masking. All Guidehouse employees also agree to follow any additional health and safety mitigation policies that may be required in the workplace.


Company Description

Dovel Technologies and its Family of Companies (Medical Science & Computing and Ace Info Solutions) was acquired in October 2021.


Guidehouse is a leading global provider of consulting services to the public sector and commercial markets, with broad capabilities in management, technology, and risk consulting. By combining our public and private sector expertise, we help clients address their most complex challenges and navigate significant regulatory pressures focusing on transformational change, business resiliency, and technology-driven innovation. Across a range of advisory, consulting, outsourcing, and digital services, we create scalable, innovative solutions that help our clients outwit complexity and position them for future growth and success. The company has more than 12,000 professionals in over 50 locations globally. Guidehouse is a Veritas Capital portfolio company, led by seasoned professionals with proven and diverse expertise in traditional and emerging technologies, markets, and agenda-setting issues driving national and global economies.


Guidehouse is an Equal Employment Opportunity / Affirmative Action employer. All qualified applicants will receive consideration for employment without regard to race, color, national origin, ancestry, citizenship status, military status, protected veteran status, religion, creed, physical or mental disability, medical condition, marital status, sex, sexual orientation, gender, gender identity or expression, age, genetic information, or any other basis protected by law, ordinance, or regulation.


Guidehouse will consider for employment qualified applicants with criminal histories in a manner consistent with the requirements of applicable law or ordinance, including the Fair Chance Ordinance of Los Angeles and San Francisco.


If you have visited our website for information about employment opportunities or to apply for a position, and you require accommodation, please contact Guidehouse Recruiting at 1-571-633-1711 or via email at All information you provide will be kept confidential and will be used only to the extent required to provide needed reasonable accommodation.


Guidehouse does not accept unsolicited resumes through or from search firms or staffing agencies. All unsolicited resumes will be considered the property of Guidehouse, and Guidehouse will not be obligated to pay a placement fee.