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

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

    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.

    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.

    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.

    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

    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.

    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.

    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.

    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.

    PriceRight is a pricing optimization software that helps users to manage to price throughout product life cycles and enables global market access.

    FCS Express works hard to turn your flow cytometry data into results, so you don't have to. FCS Express can rapidly analyze vast amounts of data, with industry leading flow cytometry tools, but we recognize that is only the beginning of the scientific journey.

    Automates time consuming and repetitive tasks during image analysis set-up. Increases reproducibility and detects complex phenotypes by eliminating the biased selection of handcrafted features. Saves time by quickly being re-applied in different experimental settings. Seamlessly integrates with Genedata Screener for image data analysis.

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

    iStability LIMS is a turn-key Laboratory Information Management System (LIMS) tailored to pharmaceutical stability testing programs and stability management. It can be installed at your site and be up and running in less than a day.


    LigPlot+ is a successor to our original LIGPLOT program for automatic generation of 2D ligand-protein interaction diagrams. It is run from an intuitive java interface which allows on-screen editing of the plots via mouse click-and-drag operations.

    NoviSight 3D cell analysis software provides statistical data for spheroids and other 3D objects in microplate-based experiments.

    From handling simple to complex GLP and non-GLP compliant laboratory environments, Xybion's enterprise solution for pre-clinical data management solution, Pristima® enables a significant reduction in time to final report and study close-out through full lifecycle automation. The Pristima® suite offers numerous modules, which allow you to select a targeted combination of functions to meet your specific organizational requirements and workflows.

    PyRx is a Virtual Screening software for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets. PyRx enables Medicinal Chemists to run Virtual Screening from any platform and helps users in every step of this process - from data preparation to job submission and analysis of the results.

    SEND Savante, is a comprehensive solution for data aggregation, query, analysis, and reporting of pre-clinical drug discovery and drug development data. Integrated with the industry-standard Pristima pre-clinical software suite, it allows organizations to build a consolidated data warehouse containing study data coalesced from multiple sources, based on CDISC-SEND standards.

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

    SILCS employs multiple small molecule probes with various functional groups, explicit solvent modeling and target molecule flexibility to perform rigorous free energy calculations.

    SpliceCore is a dedicated AI platform for RNA therapeutics discovery. We developed this technology platform specifically for the analysis of RNA sequencing data.

    StarDrop helps you to deliver optimally balanced, successful compounds, fast. StarDrop enables a seamless flow from the latest data through predictive modelling to decision-making regarding the next round of synthesis and research, improving the speed, efficiency, and productivity of the discovery process.

    Eidogen-Sertanty's Target Informatics Platform (TIP) is the world's first structural informatics system and knowledgebase that enables researchers with the ability to interrogate the druggable genome from a structural perspective.

    twoXAR is an artificial intelligence-driven drug discovery company. The company leverages its computational platform to identify promising drug candidates, de-risks the opportunities through preclinical studies, and progresses drug candidates to the clinic through industry and investor partnerships.

    2D to 3D small molecule conversion. Provides low energy conformers of drug-like molecules. Detects and enforces stereochemistry.

    A comprehensive free energy software package for computer-aided drug discovery and molecular design.

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