- Publication
- Jul 1, 2003
Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs
Bergstrom, et al. J. Chem. Inf. Comput. Sci., 2003, 43, 1177-1185
- Publication
- May 17, 2003
Mechanistic Studies on the Hydroxylation of Methane by Methane Monooxygenase
Baik, et al. Chemical Reviews, 2003, 103, 2385-2419
- Publication
- May 1, 2003
Action of HCl on 3-hydroxypyrazolo(iso)quinolines to give 1-chloropyrazoles: evidence for an addition-elimination mechanism by ab initio calculations in gas phase and water
Greenwood, et al. Theor. Chem. Acc., 2003, 109, 200-205
- Publication
- Apr 26, 2003
Calculation of the Binding Affinity of ‘-Secretase Inhibitors Using the Linear Interaction Energy Method
Tounge, et al. J. Med. Chem., 2003, 46, 2074-2082
- Publication
- Apr 10, 2003
Generation of Ligand Conformations in Continuum Solvent Consistent with Protein Active Site Topology: Application to Thromb
Greenidge, et al. J. Med. Chem., 2003, 46, 1293-1305
- Publication
- Apr 4, 2003
Design, Synthesis, and Pharmacology of a Highly Subtype-Selective GluR1/2 Agonist, (RS)-2-Amino-3-(4-chloro-3-hydroxy-5-isoxazolyl)propionic Acid (Cl-HIBO)
Bjerrum, et al. J. Med. Chem., 2003, 46, 2246-2249
- Publication
- Apr 3, 2003
How Iron-containing Proteins Control Dioxygen Chemistry: A Detailed Atomic Level Description via Accurate Quantum Chemical and Mixed Quantum Mechanics/Molecular Mechanics Calculations
Friesner, et al. Coordination Chemistry Reviews, 2003, 238-239, 267-290
- Publication
- Mar 27, 2003
Peripheral Heme Substituents Control the Hydrogen-Atom Abstraction Chemistry in Cytochromes P450
Guallar, et al. Proc. Nat. Acad. Sci. USA, 2003, 100, 6998-7002
- Publication
- Mar 11, 2003
Reversible Dioxygen Binding to Hemerythrin
Wirstam, et al. J. Am. Chem. Soc., 2003, 125, 3980-3987
- Publication
- Mar 6, 2003
(S)-2-Amino-3-(3-hydroxy-7,8-dihydro-6H-cyclohepta[d]isoxazol-4-yl) propionic Acid, a Potent and Selective Agonist at the GluR5 Subtype of Ionotropic Glutamate Receptors. Synthesis, Modeling, and Molecular Pharmacology
Brehm, et al. J. Med. Chem., 2003, 46, 1350-1358
- Publication
- Mar 5, 2003
Synthesis of Novel Thrombin Inhibitors. Use of Ring-Closing Metathesis Reactions for Synthesis of P2 Cyclopentene- and Cyclohexenedicarboxylic Acid Derivatives
Thorstensson, et al. J. Med. Chem., 2003, 46, 1165-1179
- Publication
- Jan 16, 2003
Rational Design, Synthesis, and Pharmacological Evaluation of 2-Azanorbornane-3-exo,5-endo-dicarboxylic Acid: A Novel Conformationally Restricted Glutamic Acid Analogue
Bunch, et al. J. Org. Chem., 2003, 68, 1489-1495
Events
Event
Life Science
- Jul 6th-9th, 2026
CRS 2026
Schrödinger is excited to be participating in the CRS 2026 conference taking place on July 6th – 9th in Lisbon, Portugal.
Event
Life Science
- Jul 9, 2026
Lunch and Learn: Biotherapeutics Design: Physics-Informed AI for Protein Engineering
Join Schrödinger scientists for a Lunch & Learn on the future of antibody/antigen engineering.
Event
Materials Science
- Jul 12th-15th, 2026
IFT FIRST 2026
Schrödinger is excited to be participating in the IFT First Annual Event and Expo 2026 conference taking place on July 12th – 15th in Chicago, Illinois.
Webinars
Webinar
Life Science
- May 27, 2026
Biologics modeling for wet lab scientists: Detecting and deprioritizing dead ends before they reach the bench recording
Join us to learn how to detect and deprioritize high-risk candidates, effectively discarding developability dead-ends before they ever reach the bench.
Webinar
Life Science
- Apr 30, 2026
Educator’s Week 2026
Join us for a series of live webinar presentations from leading educators at top academic institutions, as well as talks by Schrödinger scientists.
Webinar
Life Science
- Apr 24, 2026
Schrödinger デジタル創薬セミナー ~計算化学がもたらす創薬プロセスの変貌~ 第24回
APR 24, 2026 | Diverse computational strategies enable the discovery of p38α-MK2 molecular glues
Documentation
- Documentation
Learning Path: Oligonucleotide Modeling
A structured overview of tools and workflows for nucleic acids in drug discovery.
- Documentation
WaterMap
Efficiently converged MD simulations are run with explicit water molecules, and resultant trajectories are analyzed to cluster hydration sites.
- Documentation
SiteMap
Identify binding sites, including allosteric binding sites and protein-protein interfaces, and evaluate their druggability.
Tutorials
- Tutorial
Structure-Based Virtual Screening using Glide
Prepare receptor grids for docking, dock molecules and examine the docked poses.
- Tutorial
Ligand Binding Pose Generation for FEP+
Generate starting poses for FEP simulations for a series of BACE1 inhibitors using core constrained docking.
- Tutorial
Homology Modeling of Protein-Ligand Binding Sites with IFD-MD
Create a homology model of TYK2 from JAK3 and including a bound ligand. Compare this model with the crystal structure for TYK2 bound to 4GIH.
Training Videos
Video
Life Science
Getting Going with Maestro BioLuminate
A free video series introducing the basics of using Maestro Bioluminate.
Video
Life Science
- Video
Introducing Ligand Designer
An overview of the LigandDesigner workflow, Editing in 2D and 3D, using display options and overlays, and accessing the Admin Panel.
Publications
- Publication
- May 8, 2026
Discovery of 2H-Pyrrolo[3,4-c]pyridin-3-one Derivatives as Type-III c-MET Inhibitors Enabled by Free-Energy Perturbation CalculationsCl
Therrien, et al. ACS Medicinal Chemistry Letters, 2026
- Publication
- Apr 8, 2026
Structure-Based Discovery of Imidazo[4,5-c]pyridine SARM1 Modulators Showing Paradoxical Activation
Albanese, et al. Journal of Medicinal Chemistry, 2026, 69(8), 9521–9536
- Publication
- Mar 21, 2026
Structure-Based Calculation of Excipient Effects on the Viscosity of Concentrated Antibody Solutions
Shelley, et al. mAbs, 2026, 18(1)
Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
White Papers
White Paper
Life Science
- Jan 29, 2026
FEP+ Pose Builder — maximizing utility and productivity in FEP simulations
FEP+ Pose Builder is a methodological advancement introduced as an integrated feature to drastically enhance accessibility, user-friendliness, and productivity within the FEP+ pipeline.
White Paper
Life Science
- Oct 29, 2024
20 Years of Glide: A Legacy of Docking Innovation and the Next Frontier with Glide WS
Glide has long set the gold standard for commercial molecular docking software due to its robust performance in both binding mode prediction and empirical scoring tasks, ease of use, and tight integration with Schrödinger’s Maestro interface and molecular discovery workflows.
White Paper
Life Science
Quick Reference Sheets
- Quick Reference Sheet
Force Field Builder
A one-page guide to calculate missing torsion parameters for ligands using the Force Field Builder panel.
- Quick Reference Sheet
Ligand Interaction Diagram
A one-page guide to using the Ligand Interaction Diagram for examining ligand-receptor interactions.
- Quick Reference Sheet
GlideMap
A one-page guide to using the GlideMap GUI for ligand placement guided by experimental density.
Latest insights from Extrapolations blog
With FEP+, “The Experiment is the Limit.”
Over the past century, small molecule drugs have represented the dominant modality in drug research, enabling medical breakthroughs that have saved countless lives.
Tackling Drug Solubility: AbbVie and Schrödinger Collaborate to Advance Accurate Prediction Methods
The complexity and size of drug candidates has grown in recent years as scientists pursue novel targets once considered undruggable.
Blog
Can AlphaFold Models be Used for Structure-Based Drug Design? A Perspective Two Years In
We recently sat down with Edward Miller, Senior Director of Protein Structure Modeling at Schrödinger, to discuss his experience using AlphaFold models for SBDD.
Training & Resources
Online certification courses
Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.
Free learning resources
Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.
Other Resources