background pattern
Peptide Discovery

Design peptidic drugs using in silico structure-based methods

Peptide Discovery
background pattern

Explore the benefits of computationally-guided peptide design

Enumerate and ideate beyond initial natural peptides on a large scale

Explore mutation to standard and non-standard amino acids, custom backbone modifications, and a wide variety of cyclizations to create novel natural peptides or peptidomimetics with desired properties.

Explore conformational landscapes

Predict 3D structure, calculate relative binding free energies of structurally diverse conformations, and select the most plausible binding mode.

Predict key properties of peptides

Guide peptide discovery by facilitating the design and optimization of peptide structures with desired properties and the associated physicochemical characteristics, such as membrane permeability and solubility.

Understand peptide-target interactions

Employ specialized docking tools, molecular dynamics, and advanced free energy perturbation calculations to predict binding affinity, selectivity, thermostability, and pH-dependencies at accuracies approaching experimental level.


Design high-quality biologics with Schrödinger’s cutting-edge software


Modeling environment for biologics discovery


Collaborative digital biologics design and discovery lab


Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Potency- and Selectivity-Enhancing Mutations of Conotoxins for Nicotinic Acetylcholine Receptors Can Be Predicted Using Accurate Free-Energy Calculations

Dana Katz, et al. Mar. Drugs. 2021, 19(7), 367.

Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis

Janet L. Paulsen, et al. J. Chem. Inf. Model. 2020, 60, 7, 3489–3498.

Potency-Enhancing Mutations of Gating Modifier Toxins for the Voltage-Gated Sodium Channel NaV1.7 Can Be Predicted Using Accurate Free-Energy Calculations

Dana Katz, et al. Toxins 2021, 13(3), 193.

Key Products

Learn more about the key computational technologies available to progress your research projects.


Comprehensive modeling platform for biologics discovery


Your complete digital molecular design lab


A powerful and innovative solution for accurate protein structure prediction


Versatile, full-featured molecular modeling program


Industry-leading ligand-receptor docking solution


A state-of-the-art protein-protein docking program


High-performance free energy calculations for drug discovery

Software and services to meet your organizational needs

Software Platform

Deploy digital drug discovery workflows using a comprehensive and user-friendly platform for molecular modeling, design, and collaboration.

Research Services

Leverage Schrödinger’s computational expertise and technology at scale to advance your projects through key stages in the drug discovery process.

Support & Training

Access expert support, educational materials, and training resources designed for both novice and experienced users.