5 Best Molecular Visualization Tools for Early Drug Discovery

Biologics Discovery

The best molecular visualization tools for drug development offer a wide range of essential features, including support for high-level molecular dynamics simulations like the one that produced this image. Image credit: Flickr user mchelen

Drug development today isn’t what it used to be. Before the recent boom in bioinformatics and molecular visualization technology, scientists had little ability to analyze the molecular characteristics of candidate pharmaceuticals or predict their safety and effectiveness without physically testing them at the lab bench. As a result, the discovery phase of the drug development process generally meant hours of Western blots, binding assays and other time-consuming in vitro characterization studies–often leading to negative or inconclusive outcomes that forced scientists back to the drawing board anyway.

However, for the newest generation of scientists, things have changed. Today, molecular visualization tools improving both quality and efficiency of drug development, especially in the discovery phase. With these tools, scientists in the field can now leverage the data they have to both predict a candidate’s potential and directly explore its mechanisms of action in silico. As a result, they can take on diseases that have previously puzzled scientists for  decades.

There are a variety of ways in which cutting-edge molecular visualization tools can support drug discovery. Some of these tools have augmented the characterization experiments of the past, allowing scientists to extract more knowledge from each data point. Others contribute to efficiency improvements, making it possible for life science organizations to cut costs and speed up the drug development pipeline. These are five of the best molecular visualization tools that are impacting the industry today.

  1. Rational Antibody Design Tools

Within the field of drug development, immunotherapy is on the rise. Antibody-based biologic drugs and biosimilars are being developed to manage and even cure previously intractable health conditions–ranging from chronic sinusitis to cancer. Molecular visualization tools that support the modeling of full-length bispecific antibody structures allow scientists to explore the characteristics of candidate biologics in silico, allowing them to only focus on the most promising candidates. Even better, within a molecular visualization program, researchers can graft Fab models onto full-length templates in order to examine different design options. Using these cutting-edge rational antibody design tools, today’s scientists can gain insights into candidate biologics that researchers of the past could only dream of.

  1. Small Molecule Affinity Modeling Tools

Molecular modeling tools are equally valuable for small molecule drug design. These tools make it possible to predict drug binding affinity, adding an extra low-cost screening layer when narrowing a potential field of candidates. With molecular visualization, scientists can identify the most promising small molecule drug candidates with significantly less effort and significantly more accuracy. For instance, tools that use in situ MM-GBSA scoring make it possible to rank ligand binding based on their affinity to their target; scientists can then optimize their structure in silico. Similarly, free energy perturbation (FEP), molecular visualization tools provide accurate predictions for relative ligand binding energies. Having this data makes it possible for scientists to quickly narrow down candidate drug options and target only those with the desired binding properties.

  1. Molecular Force Fields (CHARMM)

Molecular dynamics simulations have been one of the most transformative technological innovations in a wide range of scientific fields over the last few decades–including the life sciences. During the drug discovery phase, MD simulations make it possible to observe, quantify, and monitor Angstrom-level movements of biological molecules on the femtosecond-scale, proving them extremely valuable for the development of both biologics and small molecule drugs. For this reason, all of the best molecular visualization tools provide support for CHARMM. Many cutting-edge tools also build on CHARMM capabilities by offering unique features, such as custom improper definition support.

  1. Tools to Support 3D Printing

The prominence of 3D printing is on the rise in a wide range of industries, including the life sciences. During the drug development process, 3D printing can be used to create tangible models for analysis or presentation to possible investors. Also, as drug manufacturing with 3D printing increases in popularity, it is important for drug developers to test whether or not manufacturing via 3D printing is economically and technically feasible for a candidate pharmaceutical. Therefore, in order for a molecular visualization tool to be considered one of the best, the ability to generate export files for 3D printing is a must.

  1. Protocol Authoring Features to Support Collaboration

While the scientific benefits of today’s molecular visualization tools are hard to overstate, the best tools on the market also offer benefits that enable labs to improve regular processes and maximize efficiency. For instance, some tools offer protocol authoring features for antibody workflows so that researchers can easily share biologics design methods. This helps to ensure best practices are shared across the entire R&D organization and supports improved tech transfer. As a result, a novel therapeutic can move as quickly as possible through the biologics regulatory process and into the hands of the patients who need it.

If your lab is looking for the best molecular visualization tools on the market for drug discovery and development, BIOVIA Discovery Studio offers you everything you need. This predictive science application provides a suite of molecular visualization tools that can support your organization’s success in the development of both biologics and small molecule drugs. Contact us today to learn more about this and our other software solutions!