Best Drug Discovery Software

Drug discovery software is used to develop new pharmaceutical drugs and test whether a newly created drug will be effective in treating a particular disease. Drug discovery software automates and leverages innovative technology that significantly cuts down on the arduous process of drug development, testing, and going to market.

Most drug discovery solutions offer screening, predictive analytics, modeling, simulation, and computational capabilities. Those functionalities help with tasks such as image analysis and clinical trial results submission, as well as ensuring accurate reproducibility. Researchers and scientists use drug discovery software to gain market intelligence, take advantage of advancements in drug design and synthesis, tackle evolving and adapting diseases, and maintain and manage the integrity of data as drugs transition from the discovery phase to the clinical trial phase.

To qualify for inclusion in the Drug Discovery category, a product must:

  • Support the processes and workflows of pharmaceutical drug researchers and scientists
  • Aggregate and analyze disease, chemical, drug, and other types of stored data
  • Extract insight from datasets
  • Integrate with third-party modeling and visualization tools
Star Rating

Drug Discovery reviews by real, verified users. Find unbiased ratings on user satisfaction, features, and price based on the most reviews available anywhere.

Compare Drug Discovery Software

G2 takes pride in showing unbiased ratings on user satisfaction. G2 does not allow for paid placement in any of our ratings.
Results: 45
Filter Results
Filter by:
Sort by
Star Rating
Sort By:
Results: 45

    Epocrates specializes in creating point-of-care digital solutions designed to enhance the practice of medicine.

    MicroTracker allows you to track your brands performance against key competitors on primary market indicators with the ability to capture mentions for brands in your products treatment category.

    Deep knowledge on pharmaceutical drugs - patents, suppliers, generics, formulation, and more.

    Atomwise patented the first deep learning technology for structure-based small molecule drug discovery. This AI technology harnesses millions of data points and thousands of protein structures to solve problems that a human chemist would take many lifetimes to solve.

    InSilicoTrials works with Pharma & Medical Devices companies to create a secure cloud-based computational hub in an easy & cheap way

    PEPID PDC gives healthcare professionals fast access to authoritative drug information, a comprehensive drug interactions checker, and a complete toxicology reference for safer, more effective care at the patient's bedside.

    Nautilus LIMS for Dynamic Discovery and R&D Environments is a highly flexible, easily configurable system that increases workflow efficiency, throughput and data reliability while simplifying administration, sample traceability and regulatory compliance.

    AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.

    Compound Assist is much more than a "Cookbook" of formulas. It's a complete business package, from inventory control and ordering support to a print utility that generates machine-scannable bar codes for compounding medications.

    Cloud based platform with unified apps to optimize workflow processes, site engagement and training for global clinical trials.

    DSG’s eCaseLinkTM Drug Safety system streamlines the safety recording, reporting process, data entry on Serious Adverse Events (SAEs), and can store documents associated with the safety event that facilitate the generation and tracking of queries.

    Open Drug Discovery Toolkit (ODDT) is modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc. ODDT is written in Python, and make extensive use of Numpy/Scipy

    Data sharing and collaborative drug design across the entire discovery team in real time.

    Leveraging digital technologies such as automation, artificial intelligence, Internet of Things, analytics and cloud, in combination with a fundamental redesign of the scientific user experience, Accenture Scientific Informatics Services helps organizations better capture, manage, integrate and analyze complex scientific data.

    Advera Health is a healthcare informatics company that uses data-mining and analytics for analysis of drug evidence.

    adWATCH - AE helps pharmaceutical organizations manage and report adverse events that occur during clinical trials.

    American Gene Technologies (AGT) practices the art and science of genetic medicine. AGTrobust programs of discovery and drug development also include efforts on research and development of genetic medicines for treating Parkinsondisease and familial dysautonomia a rare, inherited orphan disease that is characterized by early onset blindness and other neurological problems. As priority programs move toward clinical testing, and as AGT continues to grow, these and other areas of investigation wil

    BioSymetrics' Augusta is a first of its kind software framework and coding language for Biomedical AI/Machine Learning applications that include drug discovery, precision medicine and value based care. Augusta contains over 300 code blocks and an iterative AI core to normalize any biomedical data type including chemistry(compounds), imagery (fMRI etc.) , genetics, EMR systems and more.

    Aurora employs quantum mechanics, thermodynamics, and an advanced continuous water model for solvation effects to calculate ligand's binding affinities. This approach differs dramatically from scoring functions that are commonly used for binding affinity predictions. By including the entropy and aqueous electrostatic contributions in to the calculations directly, Aurora algorithms produce much more accurate and robust values of binding free energies.

    Discovery Studio is BIOVIA's comprehensive predictive science application for the Life Sciences. BIOVIA Discovery Studio 2019 stands as BIOVIA's major release for predictive sciences and modeling and simulation in the life sciences

    Drug development includes the critical work of verification, elucidation, optimisation, and monitoring needed to take only the most promising molecules "small or large" through from clinic to market.

    CDD Vault is a complete platform for drug discovery informatics, hosted through an intuitive web interface. It helps your project team manage, analyze, and present chemical structures and biological assay data.

    CCG is a leading developer and provider of Molecular Modeling, Simulations and Machine Learning software to Pharmaceutical and Biotechnology companies as well as Academic institutions throughout the world. CCG continuously develops new technologies with its team of mathematicians, scientists and software engineers and through scientific collaborations with customers.

    Clinical Trial Outcomes Databases form a quantitative framework to leverage valuable external data, providing key development insights to maximize the probability of success for a new drug. Clinical Trial Outcomes Databases, accessed through our online interactive CODEx interface, provide comprehensive and up-to-date data on major therapeutic areas.

    Chemia is a cost effective, compliant and turnkey Electronic Lab Notebook, used in API, Formulation and Analytical Labs, during the Drug Discovery and Development process.

    Learn More About Drug Discovery Software

    Latest Drug Discovery Articles